Molecule ID: mol3613
SMILES: NCc1ccccn1
InChI: InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.85 | IUPAC digitized pKa | 2 » 1 |
| 2.04 | IUPAC digitized pKa | 2 » 1 |
| 2.14 | IUPAC digitized pKa | 2 » 1 |
| 2.80 | QSARToolbox | 2 » 1 |
| 3.10 | QSARToolbox | 2 » 1 |
| 3.10 | Datawarrior | 2 » 1 |
| 3.10 | OCHEM | 2 » 1 |
| 3.50 | Datawarrior | 2 » 1 |
| 8.34 | QSARToolbox | 1 » 0 |
| 8.47 | Datawarrior | 1 » 0 |
| 8.47 | OCHEM | 1 » 0 |
| 8.51 | QSARToolbox | 1 » 0 |
| 8.57 | IUPAC digitized pKa | 1 » 0 |
| 8.62 | IUPAC digitized pKa | 1 » 0 |
| 8.62 | Baltruschat ChEMBL | 1 » 0 |
| 8.78 | QSARToolbox | 1 » 0 |
| 8.78 | OCHEM | 1 » 0 |
| 8.79 | IUPAC digitized pKa | 1 » 0 |
| 8.88 | AttenGpKa training set | 1 » 0 |
| 9.09 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |