Molecule ID: mol3501
SMILES: Nc1ccc(-c2ccc(N)cc2)cc1
InChI: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.57 | IUPAC digitized pKa | 1 » 0 |
| 3.66 | Datawarrior | 1 » 0 |
| 3.85 | IUPAC digitized pKa | 1 » 0 |
| 4.31 | OCHEM | 1 » 0 |
| 4.66 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.66 | IUPAC digitized pKa | 2 » 1 |
| 4.70 | OCHEM | 1 » 0 |
| 4.70 | OCHEM | 1 » 0 |
| 4.83 | AttenGpKa training set | 1 » 0 |
| 4.95 | IUPAC digitized pKa | 2 » 1 |
| 4.96 | Datawarrior | 1 » 0 |
| 5.02 | OCHEM | 1 » 0 |