Molecule ID: mol25926
SMILES: C(Cc1nnn[nH]1)Cc1nnn[nH]1
InChI: InChI=1S/C5H8N8/c1(2-4-6-10-11-7-4)3-5-8-12-13-9-5/h1-3H2,(H,6,7,10,11)(H,8,9,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.95 | QSARToolbox | -1 » -2 |
| 4.95 | AttenGpKa training set | -1 » -2 |
| 5.94 | AttenGpKa training set | 0 » -1 |