Molecule ID: mol20530
SMILES: CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1
InChI: InChI=1S/C18H29NO/c1-17(2,3)15-7-9-16(10-8-15)18(13-20-14-18)11-6-12-19(4)5/h7-10H,6,11-14H2,1-5H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.60 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | Baltruschat ChEMBL | 1 » 0 |
| 9.60 | AttenGpKa training set | 1 » 0 |
| 9.60 | QSARToolbox | 1 » 0 |