Molecule ID: mol9151
SMILES: O=C(O)C(Br)C(Br)C(=O)O
InChI: InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.38 | QSARToolbox | 0 » -1 |
| 1.42 | QSARToolbox | 0 » -1 |
| 1.42 | AttenGpKa training set | 0 » -1 |
| 1.43 | QSARToolbox | 0 » -1 |
| 1.79 | OCHEM | 0 » -1 |
| 2.67 | OCHEM | -1 » -2 |
| 2.67 | OCHEM | -1 » -2 |
| 2.99 | QSARToolbox | -1 » -2 |
| 3.24 | AttenGpKa training set | -1 » -2 |
| 3.24 | QSARToolbox | -1 » -2 |
| 3.80 | QSARToolbox | -1 » -2 |