Molecule ID: mol1335
SMILES: Oc1ccnnc1
InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.07 | Datawarrior | 1 » 0 |
| 1.07 | AttenGpKa training set | 1 » 0 |
| 1.07 | OCHEM | 1 » 0 |
| 1.70 | QSARToolbox | 1 » 0 |
| 8.68 | Datawarrior | 0 » -1 |
| 8.68 | AttenGpKa training set | 0 » -1 |
| 8.68 | OCHEM | 0 » -1 |
| 8.68 | QSARToolbox | 0 » -1 |
| 8.72 | IUPAC digitized pKa | 0 » -1 |
| 8.72 | Hunt | 0 » -1 |
| 8.72 | OCHEM | 0 » -1 |
| 8.72 | QSARToolbox | 0 » -1 |