Molecule ID: mol507
SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
InChI: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.13 | AttenGpKa training set | 1 » 0 |
| 5.88 | OCHEM | 1 » 0 |
| 5.88 | Hunt | 1 » 0 |
| 5.88 | Hunt | 1 » 0 |
| 9.77 | AttenGpKa training set | 0 » -1 |
| 10.50 | OCHEM | 0 » -1 |
| 10.50 | Hunt | 0 » -1 |
| 10.50 | Hunt | 0 » -1 |