Molecule ID: mol4203
SMILES: Cc1cc(C)nc(S)n1
InChI: InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.80 | Datawarrior | 1 » 0 |
| 3.65 | QSARToolbox | 1 » 0 |
| 8.20 | OCHEM | 0 » -1 |
| 8.20 | OCHEM | 0 » -1 |
| 8.50 | Datawarrior | 0 » -1 |
| 8.50 | OCHEM | 0 » -1 |