Molecule ID: mol1823

SMILES: N#Cc1ccc(OCC(=O)O)cc1

InChI: InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.87 QSARToolbox 0 » -1
2.87 IUPAC digitized pKa 0 » -1
2.87 AttenGpKa training set 0 » -1
2.90 OCHEM 0 » -1
2.93 Organic Oxygen Acids and Nitrogen Bases 0 » -1
2.93 OCHEM 0 » -1
2.93 OCHEM 0 » -1
2.93 Hunt 0 » -1
2.93 OCHEM 0 » -1
2.93 OCHEM 0 » -1
2.93 OCHEM 0 » -1
2.93 OCHEM 0 » -1
2.93 QSARToolbox 0 » -1
2.93 QSARToolbox 0 » -1
2.93 QSARToolbox 0 » -1
2.93 QSARToolbox 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization