Molecule ID: mol16583
SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChI: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.07 | AttenGpKa training set | 1 » 0 |
| 9.16 | Baltruschat ChEMBL | 1 » 0 |
| 9.20 | OCHEM | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |