Molecule ID: mol273
SMILES: O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@@H]21
InChI: InChI=1S/C22H21FN2O2/c23-16-10-8-14(9-11-16)13-25-21(26)18-17-7-4-12-24(17)20(19(18)22(25)27)15-5-2-1-3-6-15/h1-3,5-6,8-11,17-20H,4,7,12-13H2/t17-,18-,19-,20-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.60 | OCHEM | 1 » 0 |
| 5.60 | Settimo | 1 » 0 |
| 5.63 | AttenGpKa training set | 1 » 0 |