Molecule ID: mol97
SMILES: CN(C)CCCN1c2ccccc2CCc2ccccc21
InChI: InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | Baltruschat ChEMBL | 2 » 1 |
| 3.52 | Baltruschat ChEMBL | 2 » 1 |
| 9.26 | AttenGpKa training set | 1 » 0 |
| 9.40 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.40 | OCHEM | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.45 | OCHEM | 1 » 0 |
| 9.45 | OCHEM | 1 » 0 |
| 9.45 | OCHEM | 1 » 0 |
| 9.45 | Hunt | 1 » 0 |
| 9.45 | Baltruschat ChEMBL | 1 » 0 |
| 9.45 | Baltruschat ChEMBL | 1 » 0 |
| 9.45 | Settimo | 1 » 0 |
| 9.45 | Settimo | 1 » 0 |
| 9.50 | IUPAC digitized pKa | 1 » 0 |
| 9.50 | OCHEM | 1 » 0 |
| 9.50 | OCHEM | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |
| 9.51 | OCHEM | 1 » 0 |
| 9.51 | OCHEM | 1 » 0 |
| 9.51 | Baltruschat ChEMBL | 1 » 0 |
| 9.51 | Settimo | 1 » 0 |
| 9.60 | Jensen | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |