Molecule ID: mol21764
SMILES: O=C(O)COc1ccc(Br)cc1
InChI: InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.11 | QSARToolbox | 0 » -1 |
| 3.13 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | OCHEM | 0 » -1 |
| 3.13 | AttenGpKa training set | 0 » -1 |
| 3.13 | QSARToolbox | 0 » -1 |
| 3.13 | QSARToolbox | 0 » -1 |