Molecule ID: mol652
SMILES: CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
InChI: InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.81 | OCHEM | 1 » 0 |
| 5.81 | Hunt | 1 » 0 |
| 5.81 | Hunt | 1 » 0 |
| 6.49 | AttenGpKa training set | 1 » 0 |
| 7.39 | OCHEM | 0 » -1 |
| 7.39 | Hunt | 0 » -1 |
| 7.39 | Hunt | 0 » -1 |