Molecule ID: mol4765
SMILES: Oc1ncnc2c1N=CCN2
InChI: InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.32 | IUPAC digitized pKa | 2 » 1 |
| 0.32 | AttenGpKa training set | 2 » 1 |
| 12.13 | IUPAC digitized pKa | 0 » -1 |
| 12.13 | AttenGpKa training set | 0 » -1 |