Molecule ID: mol29003
SMILES: O=P(O)(O)c1ccc(Br)cc1
InChI: InChI=1S/C6H6BrO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.59 | AttenGpKa training set | 0 » -1 |
| 1.88 | OCHEM | 0 » -1 |
| 2.15 | QSARToolbox | 0 » -1 |
| 6.60 | QSARToolbox | -1 » -2 |
| 6.70 | OCHEM | -1 » -2 |
| 6.83 | QSARToolbox | -1 » -2 |
| 7.01 | AttenGpKa training set | -1 » -2 |