Molecule ID: mol3973
SMILES: CNc1nccnc1C(=N)N
InChI: InChI=1S/C6H9N5/c1-9-6-4(5(7)8)10-2-3-11-6/h2-3H,1H3,(H3,7,8)(H,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.96 | IUPAC digitized pKa | 1 » 0 |
| 8.96 | OCHEM | 1 » 0 |
| 8.96 | OCHEM | 1 » 0 |
| 8.96 | QSARToolbox | 1 » 0 |
| 8.98 | AttenGpKa training set | 1 » 0 |