Molecule ID: mol4764
SMILES: Oc1ncc2c(n1)NCC=N2
InChI: InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.46 | IUPAC digitized pKa | 1 » 0 |
| 3.50 | AttenGpKa training set | 1 » 0 |
| 12.00 | AttenGpKa training set | 0 » -1 |