Molecule ID: mol3316
SMILES: Nc1ccc(N)cc1
InChI: InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.67 | IUPAC digitized pKa | 2 » 1 |
| 2.70 | IUPAC digitized pKa | 2 » 1 |
| 2.74 | IUPAC digitized pKa | 2 » 1 |
| 2.80 | IUPAC digitized pKa | 2 » 1 |
| 2.86 | Datawarrior | 2 » 1 |
| 2.89 | IUPAC digitized pKa | 2 » 1 |
| 2.97 | IUPAC digitized pKa | 2 » 1 |
| 2.97 | IUPAC digitized pKa | 2 » 1 |
| 2.99 | AttenGpKa training set | 2 » 1 |
| 3.11 | IUPAC digitized pKa | 2 » 1 |
| 3.29 | IUPAC digitized pKa | 2 » 1 |
| 3.41 | OCHEM | 2 » 1 |
| 6.03 | OCHEM | 1 » 0 |
| 6.07 | AttenGpKa training set | 1 » 0 |
| 6.08 | IUPAC digitized pKa | 1 » 0 |
| 6.08 | IUPAC digitized pKa | 1 » 0 |
| 6.08 | OCHEM | 1 » 0 |
| 6.08 | OCHEM | 1 » 0 |
| 6.16 | OCHEM | 1 » 0 |
| 6.16 | IUPAC digitized pKa | 1 » 0 |
| 6.16 | Datawarrior | 1 » 0 |
| 6.16 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.20 | IUPAC digitized pKa | 1 » 0 |
| 6.20 | IUPAC digitized pKa | 1 » 0 |
| 6.25 | IUPAC digitized pKa | 1 » 0 |
| 6.30 | IUPAC digitized pKa | 1 » 0 |
| 6.31 | IUPAC digitized pKa | 1 » 0 |
| 6.34 | IUPAC digitized pKa | 1 » 0 |