Molecule ID: mol18405

SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(=O)NCC(N)=O)cccc12

InChI: InChI=1S/C25H25N5O5S/c1-14-7-9-16-20(11-14)29-24-17(5-4-6-18(24)25(32)27-13-22(26)31)23(16)28-19-10-8-15(12-21(19)35-2)30-36(3,33)34/h4-12,30H,13H2,1-3H3,(H2,26,31)(H,27,32)(H,28,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization