Molecule ID: mol10089
SMILES: O=C(O)c1ccc(O)c([N+](=O)[O-])c1
InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | AttenGpKa training set | 0 » -1 |
| 6.41 | OCHEM | -1 » -2 |
| 6.41 | QSARToolbox | -1 » -2 |
| 6.41 | IUPAC digitized pKa | -1 » -2 |
| 6.41 | Datawarrior | -1 » -2 |
| 6.41 | AttenGpKa training set | -1 » -2 |