Molecule ID: mol95
SMILES: CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.20 | OCHEM | 1 » 0 |
| 8.20 | Settimo | 1 » 0 |
| 8.20 | Settimo | 1 » 0 |
| 9.40 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.40 | OCHEM | 1 » 0 |
| 9.40 | OCHEM | 1 » 0 |
| 9.40 | OCHEM | 1 » 0 |
| 9.40 | Hunt | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | Settimo | 1 » 0 |
| 9.40 | Settimo | 1 » 0 |
| 9.41 | AttenGpKa training set | 1 » 0 |
| 9.49 | OCHEM | 1 » 0 |
| 9.49 | OCHEM | 1 » 0 |
| 9.49 | Settimo | 1 » 0 |
| 9.50 | OCHEM | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |