Molecule ID: mol29946
SMILES: CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
InChI: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.85 | AttenGpKa training set | 1 » 0 |
| 6.19 | AttenGpKa training set | 1 » 0 |
| 7.59 | AttenGpKa training set | 0 » -1 |
| 9.86 | AttenGpKa training set | 0 » -1 |