Molecule ID: mol10557
SMILES: O=C(CCl)c1ccc(O)c(O)c1
InChI: InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.40 | AttenGpKa training set | 0 » -1 |
| 7.45 | IUPAC digitized pKa | 0 » -1 |
| 11.54 | IUPAC digitized pKa | -1 » -2 |
| 12.00 | AttenGpKa training set | -1 » -2 |