Molecule ID: mol705
SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChI: InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.02 | QSARToolbox | 1 » 0 |
| 6.11 | AttenGpKa training set | 1 » 0 |
| 6.15 | Baltruschat ChEMBL | 1 » 0 |
| 6.20 | OCHEM | 1 » 0 |
| 6.28 | OCHEM | 1 » 0 |
| 6.28 | Hunt | 1 » 0 |
| 6.28 | Hunt | 1 » 0 |
| 6.60 | QSARToolbox | 1 » 0 |
| 7.37 | AttenGpKa training set | 0 » -1 |
| 7.55 | OCHEM | 0 » -1 |
| 7.55 | Hunt | 0 » -1 |
| 7.55 | Hunt | 0 » -1 |
| 7.80 | QSARToolbox | 0 » -1 |
| 9.97 | Baltruschat ChEMBL | 0 » -1 |