Molecule ID: mol25974
SMILES: C(CCc1nnn[nH]1)CCc1nnn[nH]1
InChI: InChI=1S/C7H12N8/c1(2-4-6-8-12-13-9-6)3-5-7-10-14-15-11-7/h1-5H2,(H,8,9,12,13)(H,10,11,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.23 | AttenGpKa training set | 0 » -1 |
| 5.23 | QSARToolbox | 0 » -1 |
| 6.10 | AttenGpKa training set | -1 » -2 |