Molecule ID: mol32331

SMILES: CCC=CCc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S

InChI: InChI=1S/C14H20N2O4S/c1-4-5-6-7-10-15-9(12(17)18)8-16(10)11(13(19)20)14(2,3)21/h5-6,8,11,21H,4,7H2,1-3H3,(H,17,18)(H,19,20)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.40 OCHEM -1 » -2
10.20 OCHEM -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization