Molecule ID: mol21767
SMILES: O=C(O)COc1ccccc1Br
InChI: InChI=1S/C8H7BrO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.12 | QSARToolbox | 0 » -1 |
| 3.12 | OCHEM | 0 » -1 |
| 3.12 | OCHEM | 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 | QSARToolbox | 0 » -1 |
| 3.13 | QSARToolbox | 0 » -1 |
| 3.16 | AttenGpKa training set | 0 » -1 |