Molecule ID: mol2478
SMILES: Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChI: InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.95 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 5.00 | Baltruschat ChEMBL | 0 » -1 |
| 5.70 | OCHEM | 0 » -1 |
| 6.60 | Baltruschat ChEMBL | 0 » -1 |
| 10.10 | OCHEM | -1 » -2 |
| 10.10 | Hunt | -1 » -2 |
| 10.10 | QSARToolbox | -1 » -2 |