Molecule ID: mol10491
SMILES: O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChI: InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.90 | QSARToolbox | 0 » -1 |
| 1.91 | AttenGpKa training set | 0 » -1 |
| 2.00 | QSARToolbox | -1 » -2 |
| 2.11 | IUPAC digitized pKa | 0 » -1 |
| 3.93 | IUPAC digitized pKa | -1 » -2 |
| 3.93 | QSARToolbox | -1 » -2 |
| 3.93 | QSARToolbox | -1 » -2 |
| 3.93 | QSARToolbox | -1 » -2 |
| 4.42 | QSARToolbox | -1 » -2 |
| 4.46 | QSARToolbox | -1 » -2 |
| 4.48 | IUPAC digitized pKa | -1 » -2 |