Molecule ID: mol10074
SMILES: O=C(O)c1cccc(Br)c1O
InChI: InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.46 | IUPAC digitized pKa | 0 » -1 |
| 2.47 | IUPAC digitized pKa | 0 » -1 |
| 2.49 | IUPAC digitized pKa | 0 » -1 |
| 2.52 | IUPAC digitized pKa | 0 » -1 |
| 2.52 | OCHEM | 0 » -1 |
| 2.52 | QSARToolbox | 0 » -1 |
| 2.73 | AttenGpKa training set | 0 » -1 |
| 10.64 | AttenGpKa training set | -1 » -2 |
| 10.70 | QSARToolbox | -1 » -2 |