Molecule ID: mol4761
SMILES: OC1NC=Nc2nccnc21
InChI: InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3,6,11H,(H,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.75 | IUPAC digitized pKa | 1 » 0 |
| 4.79 | AttenGpKa training set | 1 » 0 |
| 11.25 | IUPAC digitized pKa | -1 » -2 |
| 11.71 | AttenGpKa training set | -1 » -2 |