Molecule ID: mol9652
SMILES: O=[N+]([O-])c1cccc(O)c1O
InChI: InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.49 | IUPAC digitized pKa | 0 » -1 |
| 6.49 | OCHEM | 0 » -1 |
| 6.50 | IUPAC digitized pKa | 0 » -1 |
| 6.50 | QSARToolbox | 0 » -1 |
| 6.64 | OCHEM | 0 » -1 |
| 6.64 | Datawarrior | 0 » -1 |
| 6.65 | AttenGpKa training set | 0 » -1 |
| 6.68 | OCHEM | 0 » -1 |
| 6.68 | OCHEM | 0 » -1 |
| 6.76 | IUPAC digitized pKa | 0 » -1 |
| 11.48 | QSARToolbox | -1 » -2 |
| 11.48 | IUPAC digitized pKa | -1 » -2 |
| 11.48 | Datawarrior | -1 » -2 |
| 11.49 | AttenGpKa training set | -1 » -2 |
| 11.78 | IUPAC digitized pKa | -1 » -2 |
| 11.80 | OCHEM | -1 » -2 |
| 11.83 | IUPAC digitized pKa | -1 » -2 |