Molecule ID: mol4089
SMILES: Cc1cnc(O)nc1N
InChI: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.60 | AttenGpKa training set | 1 » 0 |
| 4.69 | Datawarrior | 1 » 0 |
| 12.40 | Datawarrior | 0 » -1 |
| 12.40 | OCHEM | 0 » -1 |
| 12.40 | OCHEM | 0 » -1 |
| 12.40 | AttenGpKa training set | 0 » -1 |