Molecule ID: mol6661
SMILES: O=[N+]([O-])c1[nH]cnc1Cl
InChI: InChI=1S/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.48 | AttenGpKa training set | 1 » 0 |
| -1.30 | Datawarrior | 1 » 0 |
| -1.30 | OCHEM | 1 » 0 |
| 5.90 | Datawarrior | 0 » -1 |
| 5.90 | AttenGpKa training set | 0 » -1 |
| 5.90 | OCHEM | 0 » -1 |