Molecule ID: mol4839
SMILES: Oc1ncnc2c1NCCN2
InChI: InChI=1S/C6H8N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.86 | IUPAC digitized pKa | 1 » 0 |
| 3.86 | AttenGpKa training set | 1 » 0 |
| 10.13 | IUPAC digitized pKa | 0 » -1 |
| 10.13 | AttenGpKa training set | 0 » -1 |