Molecule ID: mol18298

SMILES: CCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12

InChI: InChI=1S/C26H28N4O4S/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization