Molecule ID: mol4401
SMILES: CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
InChI: InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.33 | Datawarrior | 3 » 2 |
| 3.39 | IUPAC digitized pKa | 2 » 1 |
| 3.48 | IUPAC digitized pKa | 2 » 1 |
| 3.48 | QSARToolbox | 2 » 1 |
| 3.49 | IUPAC digitized pKa | 2 » 1 |
| 3.49 | QSARToolbox | 2 » 1 |
| 3.63 | Datawarrior | 2 » 1 |
| 8.70 | AttenGpKa training set | 1 » 0 |
| 10.13 | IUPAC digitized pKa | 1 » 0 |
| 10.20 | IUPAC digitized pKa | 1 » 0 |
| 10.35 | Datawarrior | 1 » 0 |
| 10.35 | OCHEM | 1 » 0 |