Molecule ID: mol21159

SMILES: CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O

InChI: InChI=1S/C16H22N2O5S3/c1-11(2)8-18(3)9-12-6-13(4-5-15(12)19)25(20,21)14-7-16(24-10-14)26(17,22)23/h4-7,10-11,19H,8-9H2,1-3H3,(H2,17,22,23)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.43 Baltruschat ChEMBL 1 » 0
8.85 Baltruschat ChEMBL 0 » -1
10.45 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization