Molecule ID: mol288
SMILES: N#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)C=C1
InChI: InChI=1S/C23H23F2N3O2/c24-16-7-3-14(4-8-16)12-28-22(29)18-19(23(28)30)21-17(25)9-10-27(21)20(18)15-5-1-13(11-26)2-6-15/h1-5,7-8,15,17-22,29H,6,9-10,12H2/t15?,17-,18-,19+,20-,21-,22?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.30 | OCHEM | 2 » 1 |
| 3.30 | Settimo | 2 » 1 |