Molecule ID: mol13458
SMILES: O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1
InChI: InChI=1S/C7H5N5O2/c13-12(14)6-3-1-2-5(4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -3.38 | AttenGpKa training set | 1 » 0 |
| 3.25 | Datawarrior | 0 » -1 |
| 3.25 | OCHEM | 0 » -1 |
| 3.25 | QSARToolbox | 0 » -1 |
| 3.50 | AttenGpKa training set | 0 » -1 |