Molecule ID: mol13088
SMILES: CN(C)CCc1nnn[nH]1
InChI: InChI=1S/C5H11N5/c1-10(2)4-3-5-6-8-9-7-5/h3-4H2,1-2H3,(H,6,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.80 | Datawarrior | 2 » 1 |
| -2.78 | AttenGpKa training set | 2 » 1 |
| 4.59 | Datawarrior | 1 » 0 |
| 4.59 | OCHEM | 1 » 0 |
| 9.39 | Datawarrior | 0 » -1 |
| 9.39 | AttenGpKa training set | 0 » -1 |
| 9.39 | OCHEM | 0 » -1 |
| 9.39 | QSARToolbox | 0 » -1 |