Molecule ID: mol423
SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.00 | OCHEM | 1 » 0 |
| 9.00 | Settimo | 1 » 0 |
| 9.00 | Settimo | 1 » 0 |
| 9.08 | OCHEM | 1 » 0 |
| 9.08 | Baltruschat ChEMBL | 1 » 0 |
| 9.13 | AttenGpKa training set | 1 » 0 |
| 9.17 | QSARToolbox | 1 » 0 |