Molecule ID: mol585
SMILES: COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChI: InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.85 | AttenGpKa training set | 2 » 1 |
| 5.40 | QSARToolbox | 2 » 1 |
| 5.84 | OCHEM | 2 » 1 |
| 6.70 | QSARToolbox | 2 » 1 |
| 8.50 | Baltruschat ChEMBL | 1 » 0 |
| 8.60 | OCHEM | 1 » 0 |
| 8.69 | AttenGpKa training set | 1 » 0 |
| 9.62 | OCHEM | 1 » 0 |
| 9.62 | Hunt | 1 » 0 |
| 10.13 | Baltruschat ChEMBL | 1 » 0 |