Molecule ID: mol3398
SMILES: CN(C)c1ccc(/N=N/c2ccccc2)cc1
InChI: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.37 | AttenGpKa training set | 3 » 2 |
| -1.30 | IUPAC digitized pKa | 2 » 1 |
| 2.85 | Datawarrior | 1 » 0 |
| 3.12 | IUPAC digitized pKa | 1 » 0 |
| 3.23 | IUPAC digitized pKa | 1 » 0 |
| 3.29 | IUPAC digitized pKa | 1 » 0 |
| 3.30 | IUPAC digitized pKa | 1 » 0 |
| 3.38 | AttenGpKa training set | 1 » 0 |
| 3.50 | IUPAC digitized pKa | 1 » 0 |
| 3.50 | QSARToolbox | 1 » 0 |