Molecule ID: mol18307

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCCC(N)=O)cccc12

InChI: InChI=1S/C25H26N4O5S/c1-33-22-15-16(29-35(2,31)32)12-13-20(22)28-24-17-7-3-4-9-19(17)27-25-18(24)8-5-10-21(25)34-14-6-11-23(26)30/h3-5,7-10,12-13,15,29H,6,11,14H2,1-2H3,(H2,26,30)(H,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization