Molecule ID: mol381
SMILES: O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChI: InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.30 | Baltruschat ChEMBL | 1 » 0 |
| 7.32 | OCHEM | 1 » 0 |
| 7.32 | AttenGpKa training set | 1 » 0 |
| 7.45 | OCHEM | 1 » 0 |
| 7.45 | Settimo | 1 » 0 |
| 7.45 | Settimo | 1 » 0 |
| 8.63 | Baltruschat ChEMBL | 1 » 0 |