Molecule ID: mol404
SMILES: COc1ccc2nc(NC(=O)CN3CCC(C)CC3)sc2c1
InChI: InChI=1S/C16H21N3O2S/c1-11-5-7-19(8-6-11)10-15(20)18-16-17-13-4-3-12(21-2)9-14(13)22-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.20 | OCHEM | 1 » 0 |
| 7.20 | Settimo | 1 » 0 |
| 10.00 | OCHEM | 0 » -1 |
| 10.00 | Settimo | 0 » -1 |