Molecule ID: mol14672
SMILES: COc1cc([S+](C)[O-])ccc1-c1nc2nccnc2[nH]1
InChI: InChI=1S/C13H12N4O2S/c1-19-10-7-8(20(2)18)3-4-9(10)11-16-12-13(17-11)15-6-5-14-12/h3-7H,1-2H3,(H,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.94 | OCHEM | 0 » -1 |
| 8.94 | Datawarrior | 0 » -1 |
| 9.00 | QSARToolbox | 0 » -1 |