Molecule ID: mol18301

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCO)cccc12

InChI: InChI=1S/C24H24N4O5S/c1-33-21-14-15(28-34(2,31)32)10-11-20(21)27-22-16-6-3-4-9-19(16)26-23-17(22)7-5-8-18(23)24(30)25-12-13-29/h3-11,14,28-29H,12-13H2,1-2H3,(H,25,30)(H,26,27)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization