Molecule ID: mol4200
SMILES: CNc1cc(O)ncn1
InChI: InChI=1S/C5H7N3O/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.70 | AttenGpKa training set | 1 » 0 |
| 10.47 | AttenGpKa training set | 0 » -1 |
| 10.49 | IUPAC digitized pKa | 0 » -1 |