Molecule ID: mol35172

SMILES: CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CCC(=O)O)c1C

InChI: InChI=1S/C17H22N2O3/c1-5-12-10(3)17(22)19-15(12)8-14-9(2)13(11(4)18-14)6-7-16(20)21/h8,18H,5-7H2,1-4H3,(H,19,22)(H,20,21)/b15-8+

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.68 QSARToolbox 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization