Molecule ID: mol344
SMILES: CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChI: InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.50 | OCHEM | 1 » 0 |
| 5.50 | Settimo | 1 » 0 |
| 5.50 | Settimo | 1 » 0 |
| 5.60 | OCHEM | 1 » 0 |
| 5.60 | Hunt | 1 » 0 |
| 5.60 | Hunt | 1 » 0 |
| 6.42 | AttenGpKa training set | 1 » 0 |
| 7.91 | OCHEM | 0 » -1 |
| 7.91 | Hunt | 0 » -1 |
| 7.91 | Hunt | 0 » -1 |
| 8.00 | QSARToolbox | 0 » -1 |
| 8.20 | OCHEM | 0 » -1 |
| 8.20 | Settimo | 0 » -1 |
| 8.20 | Settimo | 0 » -1 |
| 8.20 | AttenGpKa training set | 0 » -1 |
| 8.80 | OCHEM | 0 » -1 |