Molecule ID: mol4172
SMILES: Oc1cncnc1O
InChI: InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.99 | IUPAC digitized pKa | 1 » 0 |
| 1.99 | Datawarrior | 1 » 0 |
| 1.99 | AttenGpKa training set | 1 » 0 |
| 1.99 | QSARToolbox | 1 » 0 |
| 7.48 | Datawarrior | 0 » -1 |
| 7.48 | OCHEM | 0 » -1 |
| 7.48 | AttenGpKa training set | 0 » -1 |
| 7.52 | QSARToolbox | 0 » -1 |
| 7.52 | IUPAC digitized pKa | 0 » -1 |
| 11.61 | Datawarrior | -1 » -2 |
| 11.61 | OCHEM | -1 » -2 |
| 11.61 | AttenGpKa training set | -1 » -2 |
| 11.69 | QSARToolbox | -1 » -2 |
| 11.69 | IUPAC digitized pKa | -1 » -2 |