Molecule ID: mol9609
SMILES: O=C1C(O)=C(Br)C(=O)C(O)=C1Br
InChI: InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.70 | AttenGpKa training set | 0 » -1 |
| 0.80 | IUPAC digitized pKa | 0 » -1 |
| 3.10 | IUPAC digitized pKa | -1 » -2 |