Molecule ID: mol116
SMILES: CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.50 | OCHEM | 1 » 0 |
| 8.50 | Settimo | 1 » 0 |
| 8.50 | Settimo | 1 » 0 |
| 8.60 | Datawarrior | 1 » 0 |
| 8.60 | OCHEM | 1 » 0 |
| 8.60 | Baltruschat ChEMBL | 1 » 0 |
| 8.60 | QSARToolbox | 1 » 0 |
| 8.60 | OCHEM | 1 » 0 |
| 9.21 | AttenGpKa training set | 1 » 0 |
| 9.86 | OCHEM | 1 » 0 |
| 9.86 | OCHEM | 1 » 0 |
| 9.86 | Settimo | 1 » 0 |
| 14.96 | Baltruschat ChEMBL | -1 » -2 |