Molecule ID: mol15525
SMILES: COc1cc([S+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1
InChI: InChI=1S/C12H12N4O2S/c1-18-10-5-7(19(2)17)3-4-8(10)11-14-9-6-13-16-12(9)15-11/h3-6H,1-2H3,(H2,13,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | Datawarrior | 1 » 0 |
| 3.80 | OCHEM | 1 » 0 |
| 12.02 | Datawarrior | 0 » -1 |
| 12.02 | OCHEM | 0 » -1 |