Molecule ID: mol29890
SMILES: CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChI: InChI=1S/C16H19FN4O3/c1-18-21-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)21)20-5-3-19(2)4-6-20/h7-9,18H,3-6H2,1-2H3,(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.42 | QSARToolbox | 1 » 0 |
| 5.78 | AttenGpKa training set | 1 » 0 |
| 7.12 | AttenGpKa training set | 0 » -1 |