Molecule ID: mol144
SMILES: CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChI: InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.10 | OCHEM | 1 » 0 |
| 9.10 | Settimo | 1 » 0 |
| 9.10 | Settimo | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.38 | OCHEM | 1 » 0 |
| 9.38 | OCHEM | 1 » 0 |
| 9.38 | OCHEM | 1 » 0 |
| 9.38 | Baltruschat ChEMBL | 1 » 0 |
| 9.38 | Baltruschat ChEMBL | 1 » 0 |
| 9.38 | Settimo | 1 » 0 |
| 9.38 | Settimo | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | Jensen | 1 » 0 |
| 9.57 | AttenGpKa training set | 1 » 0 |
| 9.71 | OCHEM | 1 » 0 |