Molecule ID: mol3794
SMILES: C=Cc1ccccn1
InChI: InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.92 | IUPAC digitized pKa | 1 » 0 |
| 4.92 | Datawarrior | 1 » 0 |
| 4.92 | QSARToolbox | 1 » 0 |
| 4.92 | QSARToolbox | 1 » 0 |
| 4.92 | OCHEM | 1 » 0 |
| 4.95 | OCHEM | 1 » 0 |
| 4.98 | IUPAC digitized pKa | 1 » 0 |
| 4.98 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.98 | OCHEM | 1 » 0 |
| 4.98 | OCHEM | 1 » 0 |
| 4.98 | OCHEM | 1 » 0 |
| 4.98 | OCHEM | 1 » 0 |
| 4.98 | Baltruschat ChEMBL | 1 » 0 |
| 4.98 | AttenGpKa training set | 1 » 0 |
| 4.98 | QSARToolbox | 1 » 0 |
| 5.06 | QSARToolbox | 1 » 0 |