Molecule ID: mol3685
SMILES: CN(C)CCC(c1ccccc1)c1ccccn1
InChI: InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.03 | AttenGpKa training set | 2 » 1 |
| 8.83 | QSARToolbox | 1 » 0 |
| 8.83 | IUPAC digitized pKa | 1 » 0 |
| 9.23 | QSARToolbox | 1 » 0 |
| 9.23 | IUPAC digitized pKa | 1 » 0 |
| 9.26 | OCHEM | 1 » 0 |
| 9.29 | QSARToolbox | 1 » 0 |
| 9.29 | QSARToolbox | 1 » 0 |
| 9.29 | IUPAC digitized pKa | 1 » 0 |
| 9.29 | Datawarrior | 1 » 0 |
| 9.29 | OCHEM | 1 » 0 |
| 9.32 | AttenGpKa training set | 1 » 0 |
| 9.40 | IUPAC digitized pKa | 1 » 0 |