Molecule ID: mol29004
SMILES: O=P(O)(O)c1cccc(Br)c1
InChI: InChI=1S/C6H6BrO3P/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.45 | OCHEM | 0 » -1 |
| 1.54 | QSARToolbox | 0 » -1 |
| 1.54 | QSARToolbox | 0 » -1 |
| 1.54 | AttenGpKa training set | 0 » -1 |
| 6.69 | OCHEM | -1 » -2 |
| 6.69 | AttenGpKa training set | -1 » -2 |