Molecule ID: mol872
SMILES: O=C(O)c1ccc(Br)cc1
InChI: InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.82 | OCHEM | 0 » -1 |
| 3.82 | Baltruschat ChEMBL | 0 » -1 |
| 3.93 | QSARToolbox | 0 » -1 |
| 3.93 | QSARToolbox | 0 » -1 |
| 3.96 | QSARToolbox | 0 » -1 |
| 3.96 | QSARToolbox | 0 » -1 |
| 3.96 | IUPAC digitized pKa | 0 » -1 |
| 3.97 | OCHEM | 0 » -1 |
| 3.97 | Hunt | 0 » -1 |
| 3.98 | OCHEM | 0 » -1 |
| 3.98 | Baltruschat ChEMBL | 0 » -1 |
| 3.98 | AttenGpKa training set | 0 » -1 |
| 3.99 | Datawarrior | 0 » -1 |
| 3.99 | OCHEM | 0 » -1 |
| 3.99 | OCHEM | 0 » -1 |
| 3.99 | OCHEM | 0 » -1 |
| 3.99 | QSARToolbox | 0 » -1 |
| 4.00 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.00 | QSARToolbox | 0 » -1 |
| 4.00 | QSARToolbox | 0 » -1 |
| 4.00 | QSARToolbox | 0 » -1 |
| 4.01 | QSARToolbox | 0 » -1 |