Molecule ID: mol18281

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc12

InChI: InChI=1S/C23H22N4O4S/c1-14(28)24-15-8-10-18-21(12-15)25-19-7-5-4-6-17(19)23(18)26-20-11-9-16(13-22(20)31-2)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.56 OCHEM 1 » 0
7.56 Baltruschat ChEMBL 1 » 0
7.56 Baltruschat ChEMBL 1 » 0
7.77 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization