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NamestatusCategoryDeveloperInput- nameInput- SMILESInput- CSIDInput- CASOutputNotes
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getSMILESdonegChemRich Apodacayesyesnoyes#NAME?does not render aromatics correctly
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getCSSMILESdonegONSAndrew LangyesyesyesyesSMILESrenders aromatics correctly
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getImagedonegChemRich Apodacayesyesnoyes#NAME?does not scale with cell - should scale once Markus fixes it
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getChemSpiderIDdonegChemRich ApodacayesyesnoyesCSID
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getCASdonegChemRich ApodacayesyesnoyesCASmay return multiple
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getSDFdonegChemRich ApodacayesyesyesyesSDFlarge amount of text returned
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getInChIKeydonegChemRich ApodacayesyesnoyesInChIKey
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getInChIdonegChemRich ApodacayesyesnoyesInChI
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getSynonymsdonegChemRich Apodacayesyesnoyesnames, CAS, ZINCmay return multiple
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TwirlyMol GadgetdoneGadgetAndrew LangyesyesnoyesInteractive 3D structure in gadget window - currently only visible to ownerhttp://lxsrv7.oru.edu/~alang/gadgets/twirlymol/
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ChemDoodle HNMR GadgetdoneGadgetAndrew LangyesyesnoyesInteractive HNMR spectrum in gadget window - open data HNMR from ChemSpider - currently only visible to ownerhttp://lxsrv7.oru.edu/~alang/gadgets/chemdoodle/
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getAlogPdonegCDKAndrew LangyesyesnoyeslogPpredicted logP
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getAMRdonegCDKAndrew LangyesyesnoyesAMRpredicted molar refractivity
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getbpoldonegCDKAndrew Langyesyesnoyespolarizability descriptorThe sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).
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getnHBaccdonegCDKAndrew Langyesyesnoyesnumber of H-bond acceptors
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getnHBdondonegCDKAndrew Langyesyesnoyesnumber of Hbond donors
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getnAtomPdonegCDKAndrew Langyesyesnoyesnumber of atoms in the largest pi chain
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getnRotBdonegCDKAndrew Langyesyesnoyesnumber of rotatable bonds
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getLipinskiFailuresdonegCDKAndrew Langyesyesnoyesnumber of rule of 5 failures
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getTopoPSAdonegCDKAndrew Langyesyesnoyespredicted polar surface area
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getMWdonegCDKAndrew Langyesyesnoyesmolecular weight
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getXlogPdonegCDKAndrew LangyesyesnoyeslogPpredicted logP
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getCSIDdonegONSAndrew LangyesyesnoyesCSID
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getMPdonegONSAndrew LangyesyesyesyesMP (C)#NAME?
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getCSImagedonegONSAndrew Langyesyesyesyesmolecule image from ChemSpider
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getCSPredictedDensitydonegONSAndrew Langyesyesyesyespredicted density from ChemSpider
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getPredictedMPdonegONSAndrew Langyesyesyesyespredicted mp from Model010Returns the predicted melting point for any compound in ChemSpider
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getMPdonegONSAndrew Langyesyesyesyesaverage experimental mp
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getMCdonegONSAndrew Langyesyesyesyesaverage molar concentrationinput solute then solvent
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getX2MdonegONSAndrew Langyesyesyesyesmolar concentrationenter solute, solvent then mole fraction
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getMassRatio2MdonegONSAndrew Langyesyesyesyesmolar concentrationenter solute, solvent then g solute/100g solvent
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getMassFraction2MdonegONSAndrew Langyesyesyesyesmolar concentrationenter solute, solvent then g solute/100g solution
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getNMRpendinggONSAndrew Langnanananalink to webpage that displays interactive NMR via ChemDoodleenter link to JCAMP-DX file
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getCSNMRpendinggONSAndrew Langyesyesyesyeslink to webpage that displays interactive NMR via ChemDoodle from first HNMR OpenData entry on ChemSpider
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getCSlinkpendinggONSAndrew Langyesyesyesyeslink to the ChemSpider entry for a compound
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getSHEGreenETHpendinggONSAndrew LangyesyesyesyesAggregate Safety Health Environment ETH value
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getInCRCdonegDrexelAndrew Langyesnonoyes"yes" if in CRC; "no" if notcase sensitive; compound names start with capital letter; will also report yes if string found in longer name
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DOI2TitledonegDrexelAndrew Langnonononoarticle titleinput DOI, e.g. "10.1021/ed100009a"
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DOI2AccessdonegDrexelAndrew Langnononono"yes" if available electronically from Drexel Libraries; "no" if notinput DOI, e.g. "10.1021/ed100009a"
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getV-ADdonegONSAndrew LangyesyesyesyesMcGowan Characteristic VolumeAbraham Descriptor
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getTempMCdonegONSAndrew Langyesyesyesyessolubility in Molarenter solute, solubility in M at 25C, desired temperature in C - WARNING in case of error returns 0C
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getSolventBPdonegONSAndrew Langyesyesyesyesboiling point in C
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getVABCdonegCDKAndrew LangyesyesyesyesVan Der Waals VolumeFrom: http://www.ccl.net/qsar/archives/att-0569/vanderWaals_pdf - also in CDK but currently not available via CDK web services.
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getSMILES2LdonegONSAndrew LangnoyesnonoVen Der Waals Length
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getEccentricitydonegONSAndrew Langyesyesyesyes3D Van Der Waals Based Eccentricity
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