Molecule ID: mol18267

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12

InChI: InChI=1S/C21H18N4O5S/c1-30-20-11-13(24-31(2,28)29)7-10-18(20)23-21-15-5-3-4-6-17(15)22-19-12-14(25(26)27)8-9-16(19)21/h3-12,24H,1-2H3,(H,22,23)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization