Molecule ID: mol425

SMILES: COc1ccc2nc(NC(=O)CN3CC4CC(C3)c3cccc(=O)n3C4)sc2c1

InChI: InChI=1S/C21H22N4O3S/c1-28-15-5-6-16-18(8-15)29-21(22-16)23-19(26)12-24-9-13-7-14(11-24)17-3-2-4-20(27)25(17)10-13/h2-6,8,13-14H,7,9-12H2,1H3,(H,22,23,26)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.90 OCHEM 2 » 1
3.90 Settimo 2 » 1
10.00 OCHEM 0 » -1
10.00 Settimo 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization