Molecule ID: mol33994

SMILES: Cc1cc2c(cc1C)N(C)c1[nH]c(=O)n(CCCS(=O)(=O)O)c(=O)c1N2

InChI: InChI=1S/C16H20N4O5S/c1-9-7-11-12(8-10(9)2)19(3)14-13(17-11)15(21)20(16(22)18-14)5-4-6-26(23,24)25/h7-8,17H,4-6H2,1-3H3,(H,18,22)(H,23,24,25)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.39 QSARToolbox -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization