Molecule ID: mol14673
SMILES: COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
InChI: InChI=1S/C13H12N4O2S/c1-19-11-5-8(20(2)18)3-4-9(11)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.69 | Datawarrior | 1 » 0 |
| 2.69 | OCHEM | 1 » 0 |
| 8.91 | OCHEM | 0 » -1 |
| 8.91 | Datawarrior | 0 » -1 |