Molecule ID: mol4426
SMILES: O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
InChI: InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.40 | AttenGpKa training set | 1 » 0 |
| 1.93 | IUPAC digitized pKa | 0 » -1 |
| 1.94 | IUPAC digitized pKa | 0 » -1 |
| 1.94 | OCHEM | 0 » -1 |
| 1.94 | QSARToolbox | 0 » -1 |
| 1.94 | QSARToolbox | 0 » -1 |
| 1.95 | IUPAC digitized pKa | 0 » -1 |
| 1.95 | QSARToolbox | 0 » -1 |
| 1.95 | QSARToolbox | 0 » -1 |
| 5.60 | QSARToolbox | -1 » -2 |
| 5.60 | QSARToolbox | -1 » -2 |
| 5.61 | IUPAC digitized pKa | -1 » -2 |
| 5.62 | AttenGpKa training set | -1 » -2 |
| 5.75 | IUPAC digitized pKa | -1 » -2 |
| 5.75 | QSARToolbox | -1 » -2 |
| 5.75 | QSARToolbox | -1 » -2 |
| 5.92 | IUPAC digitized pKa | -1 » -2 |