Molecule ID: mol29042
SMILES: O=[N+]([O-])c1ccc(Br)c(P(=O)(O)O)c1
InChI: InChI=1S/C6H5BrNO5P/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H2,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.14 | QSARToolbox | -1 » -2 |
| 6.14 | QSARToolbox | -1 » -2 |
| 6.14 | AttenGpKa training set | -1 » -2 |