Molecule ID: mol5597
SMILES: O=C(O)c1cccc(Br)c1
InChI: InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.78 | QSARToolbox | 0 » -1 |
| 3.78 | QSARToolbox | 0 » -1 |
| 3.79 | Datawarrior | 0 » -1 |
| 3.79 | OCHEM | 0 » -1 |
| 3.81 | QSARToolbox | 0 » -1 |
| 3.81 | QSARToolbox | 0 » -1 |
| 3.81 | QSARToolbox | 0 » -1 |
| 3.81 | QSARToolbox | 0 » -1 |
| 3.81 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 3.81 | OCHEM | 0 » -1 |
| 3.81 | OCHEM | 0 » -1 |
| 3.81 | OCHEM | 0 » -1 |
| 3.81 | OCHEM | 0 » -1 |
| 3.81 | OCHEM | 0 » -1 |
| 3.81 | OCHEM | 0 » -1 |
| 3.81 | OCHEM | 0 » -1 |
| 3.81 | OCHEM | 0 » -1 |
| 3.81 | AttenGpKa training set | 0 » -1 |
| 3.81 | IUPAC digitized pKa | 0 » -1 |
| 3.82 | QSARToolbox | 0 » -1 |
| 3.86 | QSARToolbox | 0 » -1 |
| 3.86 | OCHEM | 0 » -1 |
| 3.86 | Baltruschat ChEMBL | 0 » -1 |
| 3.94 | OCHEM | 0 » -1 |
| 3.94 | Baltruschat ChEMBL | 0 » -1 |