Molecule ID: mol4757
SMILES: OC1=Nc2cnc(O)nc2NC1
InChI: InChI=1S/C6H6N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1H,2H2,(H,9,11)(H2,7,8,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.80 | IUPAC digitized pKa | 1 » 0 |
| 2.80 | AttenGpKa training set | 1 » 0 |
| 10.22 | IUPAC digitized pKa | -1 » -2 |
| 10.22 | AttenGpKa training set | -1 » -2 |