Molecule ID: mol1591
SMILES: Nc1cnccc1O
InChI: InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.04 | IUPAC digitized pKa | 2 » 1 |
| 0.40 | QSARToolbox | 2 » 1 |
| 3.84 | QSARToolbox | 1 » 0 |
| 3.84 | IUPAC digitized pKa | 1 » 0 |
| 3.84 | IUPAC digitized pKa | 1 » 0 |
| 3.86 | IUPAC digitized pKa | 1 » 0 |
| 11.27 | IUPAC digitized pKa | 0 » -1 |
| 11.38 | IUPAC digitized pKa | 0 » -1 |
| 11.38 | IUPAC digitized pKa | 0 » -1 |
| 11.38 | Hunt | 0 » -1 |
| 11.38 | OCHEM | 0 » -1 |
| 11.38 | OCHEM | 0 » -1 |
| 11.38 | QSARToolbox | 0 » -1 |