Molecule ID: mol9653
SMILES: O=[N+]([O-])c1ccc(O)c(O)c1
InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.56 | QSARToolbox | 0 » -1 |
| 6.59 | IUPAC digitized pKa | 0 » -1 |
| 6.63 | IUPAC digitized pKa | 0 » -1 |
| 6.63 | QSARToolbox | 0 » -1 |
| 6.74 | OCHEM | 0 » -1 |
| 6.74 | Datawarrior | 0 » -1 |
| 6.78 | IUPAC digitized pKa | 0 » -1 |
| 6.89 | QSARToolbox | 0 » -1 |
| 6.89 | QSARToolbox | 0 » -1 |
| 6.90 | AttenGpKa training set | 0 » -1 |
| 7.19 | IUPAC digitized pKa | 0 » -1 |
| 10.59 | IUPAC digitized pKa | -1 » -2 |
| 10.59 | QSARToolbox | -1 » -2 |
| 10.59 | QSARToolbox | -1 » -2 |
| 10.75 | IUPAC digitized pKa | -1 » -2 |
| 10.90 | IUPAC digitized pKa | -1 » -2 |
| 10.93 | Datawarrior | -1 » -2 |
| 11.03 | AttenGpKa training set | -1 » -2 |
| 11.29 | IUPAC digitized pKa | -1 » -2 |
| 11.33 | QSARToolbox | -1 » -2 |