Molecule ID: mol18294

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(N)cc12

InChI: InChI=1S/C21H20N4O3S/c1-28-20-12-14(25-29(2,26)27)8-10-19(20)24-21-15-5-3-4-6-17(15)23-18-9-7-13(22)11-16(18)21/h3-12,25H,22H2,1-2H3,(H,23,24)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization