Molecule ID: mol369
SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChI: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.00 | AttenGpKa training set | 1 » 0 |
| 5.49 | QSARToolbox | 1 » 0 |
| 5.74 | OCHEM | 1 » 0 |
| 5.74 | Settimo | 1 » 0 |
| 5.99 | Baltruschat ChEMBL | 1 » 0 |
| 6.25 | AttenGpKa training set | 1 » 0 |
| 8.78 | QSARToolbox | 0 » -1 |
| 9.00 | AttenGpKa training set | 0 » -1 |