Molecule ID: mol2454
SMILES: Oc1cccnn1
InChI: InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.80 | Datawarrior | 1 » 0 |
| -1.80 | OCHEM | 1 » 0 |
| -1.80 | AttenGpKa training set | 1 » 0 |
| 1.50 | QSARToolbox | 1 » 0 |
| 1.80 | QSARToolbox | 1 » 0 |
| 10.46 | Datawarrior | 0 » -1 |
| 10.46 | OCHEM | 0 » -1 |
| 10.46 | AttenGpKa training set | 0 » -1 |
| 10.46 | QSARToolbox | 0 » -1 |
| 10.46 | QSARToolbox | 0 » -1 |
| 10.50 | IUPAC digitized pKa | 0 » -1 |
| 10.50 | Hunt | 0 » -1 |