Molecule ID: mol50
SMILES: CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChI: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.05 | OCHEM | 1 » 0 |
| 7.05 | OCHEM | 1 » 0 |
| 7.05 | Settimo | 1 » 0 |
| 7.12 | OCHEM | 1 » 0 |
| 7.12 | Settimo | 1 » 0 |
| 7.12 | Settimo | 1 » 0 |
| 8.50 | Baltruschat ChEMBL | 1 » 0 |