Molecule ID: mol29005
SMILES: O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
InChI: InChI=1S/C6H5ClNO5P/c7-5-3-4(8(9)10)1-2-6(5)14(11,12)13/h1-3H,(H2,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.12 | OCHEM | 0 » -1 |
| 1.12 | AttenGpKa training set | 0 » -1 |
| 1.12 | QSARToolbox | 0 » -1 |
| 1.12 | QSARToolbox | 0 » -1 |
| 6.14 | QSARToolbox | -1 » -2 |
| 6.14 | OCHEM | -1 » -2 |
| 6.14 | AttenGpKa training set | -1 » -2 |