Molecule ID: mol1353
SMILES: Oc1cncnc1
InChI: InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.55 | OCHEM | 1 » 0 |
| 1.85 | IUPAC digitized pKa | 1 » 0 |
| 1.85 | QSARToolbox | 1 » 0 |
| 1.87 | Datawarrior | 1 » 0 |
| 1.87 | OCHEM | 1 » 0 |
| 1.87 | AttenGpKa training set | 1 » 0 |
| 1.87 | QSARToolbox | 1 » 0 |
| 6.78 | Datawarrior | 0 » -1 |
| 6.78 | AttenGpKa training set | 0 » -1 |
| 6.78 | OCHEM | 0 » -1 |
| 6.78 | QSARToolbox | 0 » -1 |
| 6.80 | IUPAC digitized pKa | 0 » -1 |
| 6.80 | Hunt | 0 » -1 |
| 6.80 | OCHEM | 0 » -1 |
| 6.80 | QSARToolbox | 0 » -1 |