Molecule ID: mol2457
SMILES: CNc1nccc(O)n1
InChI: InChI=1S/C5H7N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H,1H3,(H2,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | IUPAC digitized pKa | 1 » 0 |
| 3.90 | Hunt | 1 » 0 |
| 3.93 | AttenGpKa training set | 1 » 0 |
| 9.82 | AttenGpKa training set | 0 » -1 |
| 9.84 | IUPAC digitized pKa | 0 » -1 |