Molecule ID: mol119
SMILES: CNCCC=C1c2ccccc2CCc2ccccc21
InChI: InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.70 | OCHEM | 1 » 0 |
| 9.70 | Baltruschat ChEMBL | 1 » 0 |
| 10.10 | OCHEM | 1 » 0 |
| 10.10 | Baltruschat ChEMBL | 1 » 0 |
| 10.10 | Baltruschat ChEMBL | 1 » 0 |
| 10.10 | Settimo | 1 » 0 |
| 10.10 | Settimo | 1 » 0 |
| 10.10 | AttenGpKa training set | 1 » 0 |
| 10.11 | OCHEM | 1 » 0 |
| 10.13 | OCHEM | 1 » 0 |
| 10.13 | Settimo | 1 » 0 |
| 10.41 | Baltruschat ChEMBL | 1 » 0 |
| 10.41 | Baltruschat ChEMBL | 1 » 0 |
| 13.90 | Baltruschat ChEMBL | 1 » 0 |