Molecule ID: mol18290

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(O)CO)cccc12

InChI: InChI=1S/C25H26N4O6S/c1-35-22-12-15(29-36(2,33)34)10-11-21(22)28-23-17-6-3-4-9-20(17)27-24-18(23)7-5-8-19(24)25(32)26-13-16(31)14-30/h3-12,16,29-31H,13-14H2,1-2H3,(H,26,32)(H,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization