Molecule ID: mol5757
SMILES: CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
InChI: InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.30 | AttenGpKa training set | 2 » 1 |
| 2.58 | IUPAC digitized pKa | 2 » 1 |
| 4.82 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | AttenGpKa training set | 1 » 0 |
| 5.04 | IUPAC digitized pKa | 1 » 0 |