Molecule ID: mol16578
SMILES: CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.50 | Baltruschat ChEMBL | 1 » 0 |
| 9.62 | OCHEM | 1 » 0 |
| 9.79 | OCHEM | 1 » 0 |
| 10.00 | AttenGpKa training set | 1 » 0 |
| 10.10 | Baltruschat ChEMBL | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |