Molecule ID: mol67
SMILES: CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.20 | AttenGpKa training set | 1 » 0 |
| 6.22 | AttenGpKa training set | 1 » 0 |
| 7.81 | AttenGpKa training set | 0 » -1 |
| 8.11 | QSARToolbox | 0 » -1 |
| 8.31 | OCHEM | 0 » -1 |
| 8.31 | Settimo | 0 » -1 |