Molecule ID: mol1264
SMILES: O=C(O)/C=C/c1cccc(Cl)c1
InChI: InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.29 | OCHEM | 0 » -1 |
| 4.29 | Hunt | 0 » -1 |
| 4.29 | OCHEM | 0 » -1 |
| 4.29 | AttenGpKa training set | 0 » -1 |
| 4.80 | Baltruschat ChEMBL | 0 » -1 |