Molecule ID: mol19422

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

InChI: InChI=1S/C29H34N4O7S2/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization