Molecule ID: mol1790
SMILES: O=C(O)c1cccc([N+](=O)[O-])c1O
InChI: InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | QSARToolbox | 0 » -1 |
| 1.82 | QSARToolbox | 0 » -1 |
| 1.87 | IUPAC digitized pKa | 0 » -1 |
| 1.87 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 1.87 | Hunt | 0 » -1 |
| 1.97 | AttenGpKa training set | 0 » -1 |
| 2.16 | Datawarrior | 0 » -1 |
| 2.16 | OCHEM | 0 » -1 |
| 2.23 | OCHEM | 0 » -1 |
| 2.23 | OCHEM | 0 » -1 |
| 2.30 | IUPAC digitized pKa | 0 » -1 |
| 2.87 | QSARToolbox | 0 » -1 |
| 2.87 | QSARToolbox | 0 » -1 |
| 10.25 | QSARToolbox | -1 » -2 |
| 10.27 | Datawarrior | -1 » -2 |
| 10.29 | AttenGpKa training set | -1 » -2 |
| 10.29 | QSARToolbox | -1 » -2 |
| 10.30 | IUPAC digitized pKa | -1 » -2 |
| 10.30 | QSARToolbox | -1 » -2 |
| 10.33 | IUPAC digitized pKa | -1 » -2 |
| 10.35 | IUPAC digitized pKa | -1 » -2 |