Molecule ID: mol4227
SMILES: Nc1ncc(N)c(N)n1
InChI: InChI=1S/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.50 | IUPAC digitized pKa | 2 » 1 |
| 2.50 | QSARToolbox | 2 » 1 |
| 2.56 | AttenGpKa training set | 2 » 1 |
| 7.60 | QSARToolbox | 1 » 0 |
| 7.60 | IUPAC digitized pKa | 1 » 0 |
| 7.60 | OCHEM | 1 » 0 |
| 7.63 | AttenGpKa training set | 1 » 0 |