Molecule ID: mol4087
SMILES: Nc1cc(O)ncn1
InChI: InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.36 | IUPAC digitized pKa | 1 » 0 |
| 1.36 | AttenGpKa training set | 1 » 0 |
| 1.36 | QSARToolbox | 1 » 0 |
| 1.80 | QSARToolbox | 1 » 0 |
| 10.05 | AttenGpKa training set | 0 » -1 |
| 10.08 | IUPAC digitized pKa | 0 » -1 |
| 10.10 | OCHEM | 0 » -1 |