Molecule ID: mol4090
SMILES: CNc1nc(N)cc(O)n1
InChI: InChI=1S/C5H8N4O/c1-7-5-8-3(6)2-4(10)9-5/h2H,1H3,(H4,6,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.22 | AttenGpKa training set | 1 » 0 |
| 11.03 | AttenGpKa training set | 0 » -1 |
| 11.06 | IUPAC digitized pKa | 0 » -1 |