Molecule ID: mol3399
SMILES: CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1
InChI: InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.81 | AttenGpKa training set | 2 » 1 |
| 3.40 | IUPAC digitized pKa | 1 » 0 |
| 3.40 | AttenGpKa training set | 1 » 0 |
| 8.60 | IUPAC digitized pKa | 0 » -1 |
| 8.60 | AttenGpKa training set | 0 » -1 |