Molecule ID: mol18155

SMILES: Cc1nc2c3c(c(C(=O)NS(C)(=O)=O)cn2c1C)CCC(c1ccccc1)O3

InChI: InChI=1S/C20H21N3O4S/c1-12-13(2)23-11-16(20(24)22-28(3,25)26)15-9-10-17(14-7-5-4-6-8-14)27-18(15)19(23)21-12/h4-8,11,17H,9-10H2,1-3H3,(H,22,24)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization