Molecule ID: mol269
SMILES: O=C1[C@@H]2[C@@H](CN3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1
InChI: InChI=1S/C16H17FN2O2/c17-11-5-3-10(4-6-11)8-19-15(20)12-9-18-7-1-2-13(18)14(12)16(19)21/h3-6,12-14H,1-2,7-9H2/t12-,13+,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.00 | OCHEM | 1 » 0 |
| 7.00 | Settimo | 1 » 0 |
| 7.04 | AttenGpKa training set | 1 » 0 |