Molecule ID: mol120
SMILES: CNCCCN1c2ccccc2CCc2ccccc21
InChI: InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.35 | Baltruschat ChEMBL | 2 » 1 |
| 5.32 | Baltruschat ChEMBL | 2 » 1 |
| 9.80 | Baltruschat ChEMBL | 1 » 0 |
| 10.00 | Baltruschat ChEMBL | 1 » 0 |
| 10.16 | OCHEM | 1 » 0 |
| 10.16 | Hunt | 1 » 0 |
| 10.16 | Settimo | 1 » 0 |
| 10.20 | IUPAC digitized pKa | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |
| 10.20 | Settimo | 1 » 0 |
| 10.20 | Settimo | 1 » 0 |
| 10.22 | AttenGpKa training set | 1 » 0 |
| 10.23 | OCHEM | 1 » 0 |
| 10.23 | OCHEM | 1 » 0 |
| 10.23 | OCHEM | 1 » 0 |
| 10.23 | Baltruschat ChEMBL | 1 » 0 |
| 10.23 | Baltruschat ChEMBL | 1 » 0 |
| 10.23 | Settimo | 1 » 0 |
| 10.23 | Settimo | 1 » 0 |
| 10.30 | Jensen | 1 » 0 |
| 10.32 | OCHEM | 1 » 0 |
| 10.40 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 10.65 | QSARToolbox | 1 » 0 |
| 10.65 | Datawarrior | 1 » 0 |
| 10.65 | OCHEM | 1 » 0 |
| 10.65 | OCHEM | 1 » 0 |
| 10.65 | OCHEM | 1 » 0 |
| 10.65 | OCHEM | 1 » 0 |
| 10.65 | Baltruschat ChEMBL | 1 » 0 |