Molecule ID: mol2133
SMILES: O=C(O)c1ccc[n+]([O-])c1
InChI: InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.09 | QSARToolbox | 1 » 0 |
| 0.41 | Datawarrior | 1 » 0 |
| 0.41 | OCHEM | 1 » 0 |
| 0.74 | QSARToolbox | 1 » 0 |
| 0.74 | QSARToolbox | 1 » 0 |
| 0.74 | QSARToolbox | 1 » 0 |
| 2.74 | AttenGpKa training set | 0 » -1 |
| 2.79 | OCHEM | 0 » -1 |
| 2.79 | Hunt | 0 » -1 |
| 2.95 | Datawarrior | 0 » -1 |
| 2.95 | OCHEM | 0 » -1 |
| 3.17 | QSARToolbox | 0 » -1 |
| 3.17 | QSARToolbox | 0 » -1 |