Molecule ID: mol14674
SMILES: COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
InChI: InChI=1S/C13H12N4O2S/c1-19-12-5-8(20(2)18)3-4-9(12)13-16-10-6-14-15-7-11(10)17-13/h3-7H,1-2H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.81 | OCHEM | 1 » 0 |
| 3.81 | Datawarrior | 1 » 0 |
| 8.49 | OCHEM | 0 » -1 |
| 8.49 | Datawarrior | 0 » -1 |