Molecule ID: mol14714
SMILES: COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
InChI: InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.89 | Datawarrior | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 3.91 | Datawarrior | 1 » 0 |
| 3.91 | QSARToolbox | 1 » 0 |
| 3.91 | QSARToolbox | 1 » 0 |
| 3.91 | QSARToolbox | 1 » 0 |