Molecule ID: mol14715
SMILES: COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1
InChI: InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.16 | OCHEM | 1 » 0 |
| 6.16 | Datawarrior | 1 » 0 |
| 6.17 | QSARToolbox | 1 » 0 |
| 6.17 | QSARToolbox | 1 » 0 |
| 6.17 | QSARToolbox | 1 » 0 |