Molecule ID: mol2244
SMILES: Oc1ccncn1
InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.66 | QSARToolbox | 1 » 0 |
| 1.66 | IUPAC digitized pKa | 1 » 0 |
| 1.69 | QSARToolbox | 1 » 0 |
| 1.77 | Datawarrior | 1 » 0 |
| 1.85 | AttenGpKa training set | 1 » 0 |
| 1.85 | QSARToolbox | 1 » 0 |
| 1.85 | QSARToolbox | 1 » 0 |
| 8.59 | Datawarrior | 0 » -1 |
| 8.59 | AttenGpKa training set | 0 » -1 |
| 8.59 | QSARToolbox | 0 » -1 |
| 8.59 | QSARToolbox | 0 » -1 |
| 8.59 | OCHEM | 0 » -1 |
| 8.60 | QSARToolbox | 0 » -1 |
| 8.63 | IUPAC digitized pKa | 0 » -1 |
| 8.63 | Hunt | 0 » -1 |
| 8.63 | OCHEM | 0 » -1 |
| 8.63 | QSARToolbox | 0 » -1 |