Molecule ID: mol391
SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.87 | QSARToolbox | 1 » 0 |
| 8.48 | OCHEM | 1 » 0 |
| 8.57 | Baltruschat ChEMBL | 1 » 0 |
| 8.69 | Baltruschat ChEMBL | 1 » 0 |
| 8.71 | OCHEM | 1 » 0 |
| 8.71 | AttenGpKa training set | 1 » 0 |
| 10.00 | OCHEM | 1 » 0 |
| 10.00 | Settimo | 1 » 0 |
| 10.00 | Settimo | 1 » 0 |
| 10.35 | Baltruschat ChEMBL | 1 » 0 |