Molecule ID: mol2128
SMILES: O=C(O)/C=C/c1ccc(Cl)cc1
InChI: InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.41 | OCHEM | 0 » -1 |
| 4.41 | OCHEM | 0 » -1 |
| 4.41 | Hunt | 0 » -1 |
| 4.41 | OCHEM | 0 » -1 |
| 4.41 | AttenGpKa training set | 0 » -1 |