Molecule ID: mol2475
SMILES: Oc1cccc(Br)c1
InChI: InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.67 | IUPAC digitized pKa | 0 » -1 |
| 8.71 | IUPAC digitized pKa | 0 » -1 |
| 8.75 | IUPAC digitized pKa | 0 » -1 |
| 8.75 | QSARToolbox | 0 » -1 |
| 8.75 | IUPAC digitized pKa | 0 » -1 |
| 8.80 | IUPAC digitized pKa | 0 » -1 |
| 8.85 | IUPAC digitized pKa | 0 » -1 |
| 8.87 | QSARToolbox | 0 » -1 |
| 8.87 | OCHEM | 0 » -1 |
| 8.87 | Hunt | 0 » -1 |
| 8.91 | IUPAC digitized pKa | 0 » -1 |
| 8.97 | IUPAC digitized pKa | 0 » -1 |
| 8.99 | OCHEM | 0 » -1 |
| 8.99 | Datawarrior | 0 » -1 |
| 9.00 | IUPAC digitized pKa | 0 » -1 |
| 9.00 | QSARToolbox | 0 » -1 |
| 9.03 | QSARToolbox | 0 » -1 |
| 9.03 | QSARToolbox | 0 » -1 |
| 9.03 | IUPAC digitized pKa | 0 » -1 |
| 9.03 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.03 | IUPAC digitized pKa | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.05 | AttenGpKa training set | 0 » -1 |
| 9.05 | OCHEM | 0 » -1 |
| 9.06 | IUPAC digitized pKa | 0 » -1 |
| 9.10 | IUPAC digitized pKa | 0 » -1 |
| 9.11 | QSARToolbox | 0 » -1 |
| 9.11 | QSARToolbox | 0 » -1 |
| 9.17 | IUPAC digitized pKa | 0 » -1 |
| 9.25 | IUPAC digitized pKa | 0 » -1 |
| 9.31 | QSARToolbox | 0 » -1 |
| 9.60 | QSARToolbox | 0 » -1 |