Molecule ID: mol140
SMILES: CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
InChI: InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.00 | Baltruschat ChEMBL | 1 » 0 |
| 8.40 | Baltruschat ChEMBL | 1 » 0 |
| 8.50 | OCHEM | 1 » 0 |
| 8.50 | Settimo | 1 » 0 |
| 8.50 | Settimo | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | OCHEM | 1 » 0 |
| 9.24 | Baltruschat ChEMBL | 1 » 0 |
| 9.24 | Baltruschat ChEMBL | 1 » 0 |
| 9.24 | Settimo | 1 » 0 |
| 9.24 | Settimo | 1 » 0 |
| 9.56 | AttenGpKa training set | 1 » 0 |