Molecule ID: mol4763
SMILES: OC1=Nc2ncncc2NC1
InChI: InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.31 | IUPAC digitized pKa | 1 » 0 |
| 3.34 | IUPAC digitized pKa | 1 » 0 |
| 3.36 | QSARToolbox | 1 » 0 |
| 3.36 | AttenGpKa training set | 1 » 0 |
| 9.94 | AttenGpKa training set | 0 » -1 |
| 9.96 | IUPAC digitized pKa | 0 » -1 |