Molecule ID: mol48
SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.08 | Baltruschat ChEMBL | 2 » 1 |
| 4.40 | OCHEM | 1 » 0 |
| 4.40 | Baltruschat ChEMBL | 1 » 0 |
| 5.00 | AttenGpKa training set | 1 » 0 |
| 6.05 | OCHEM | 1 » 0 |
| 6.05 | Settimo | 1 » 0 |
| 6.05 | Settimo | 1 » 0 |
| 6.22 | QSARToolbox | 1 » 0 |
| 6.22 | QSARToolbox | 1 » 0 |
| 6.23 | OCHEM | 1 » 0 |
| 6.23 | Settimo | 1 » 0 |
| 6.25 | AttenGpKa training set | 1 » 0 |
| 6.30 | OCHEM | 1 » 0 |
| 6.30 | OCHEM | 1 » 0 |
| 6.30 | Hunt | 1 » 0 |
| 6.30 | Hunt | 1 » 0 |
| 6.30 | Baltruschat ChEMBL | 1 » 0 |
| 6.32 | OCHEM | 1 » 0 |
| 6.54 | OCHEM | 1 » 0 |
| 6.54 | Baltruschat ChEMBL | 1 » 0 |
| 8.38 | QSARToolbox | 0 » -1 |
| 8.45 | AttenGpKa training set | 0 » -1 |
| 8.51 | OCHEM | 0 » -1 |
| 8.51 | Settimo | 0 » -1 |
| 8.51 | QSARToolbox | 0 » -1 |
| 8.51 | QSARToolbox | 0 » -1 |
| 8.70 | OCHEM | 0 » -1 |
| 8.70 | Baltruschat ChEMBL | 0 » -1 |
| 8.80 | OCHEM | 0 » -1 |
| 8.80 | Baltruschat ChEMBL | 0 » -1 |
| 9.00 | OCHEM | 0 » -1 |
| 9.00 | Settimo | 0 » -1 |
| 9.00 | Settimo | 0 » -1 |