Molecule ID: mol3314
SMILES: Nc1ccccc1N
InChI: InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.60 | IUPAC digitized pKa | 2 » 1 |
| 0.72 | IUPAC digitized pKa | 2 » 1 |
| 0.94 | AttenGpKa training set | 2 » 1 |
| 1.30 | IUPAC digitized pKa | 2 » 1 |
| 1.30 | Datawarrior | 2 » 1 |
| 1.60 | OCHEM | 2 » 1 |
| 4.17 | OCHEM | 1 » 0 |
| 4.43 | OCHEM | 1 » 0 |
| 4.43 | Datawarrior | 1 » 0 |
| 4.47 | IUPAC digitized pKa | 1 » 0 |
| 4.47 | IUPAC digitized pKa | 1 » 0 |
| 4.47 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.47 | OCHEM | 1 » 0 |
| 4.47 | OCHEM | 1 » 0 |
| 4.49 | IUPAC digitized pKa | 1 » 0 |
| 4.57 | IUPAC digitized pKa | 1 » 0 |
| 4.59 | AttenGpKa training set | 1 » 0 |
| 4.60 | IUPAC digitized pKa | 1 » 0 |
| 4.74 | IUPAC digitized pKa | 1 » 0 |
| 4.85 | IUPAC digitized pKa | 1 » 0 |