Molecule ID: mol13626
SMILES: O=[N+]([O-])Nc1nnn[nH]1
InChI: InChI=1S/CH2N6O2/c8-7(9)4-1-2-5-6-3-1/h(H2,2,3,4,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -5.64 | AttenGpKa training set | 1 » 0 |
| 0.61 | AttenGpKa training set | 0 » -1 |
| 1.00 | AttenGpKa training set | 0 » -1 |
| 1.77 | Datawarrior | 0 » -1 |
| 1.77 | OCHEM | 0 » -1 |
| 2.55 | QSARToolbox | 0 » -1 |
| 6.04 | QSARToolbox | -1 » -2 |