Molecule ID: mol3678
SMILES: Cc1ccnc(C)c1
InChI: InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.29 | IUPAC digitized pKa | 1 » 0 |
| 6.45 | IUPAC digitized pKa | 1 » 0 |
| 6.63 | IUPAC digitized pKa | 1 » 0 |
| 6.63 | AttenGpKa training set | 1 » 0 |
| 6.63 | QSARToolbox | 1 » 0 |
| 6.63 | QSARToolbox | 1 » 0 |
| 6.64 | IUPAC digitized pKa | 1 » 0 |
| 6.67 | QSARToolbox | 1 » 0 |
| 6.70 | OCHEM | 1 » 0 |
| 6.72 | IUPAC digitized pKa | 1 » 0 |
| 6.74 | OCHEM | 1 » 0 |
| 6.74 | OCHEM | 1 » 0 |
| 6.77 | QSARToolbox | 1 » 0 |
| 6.77 | IUPAC digitized pKa | 1 » 0 |
| 6.77 | Datawarrior | 1 » 0 |
| 6.77 | OCHEM | 1 » 0 |
| 6.79 | QSARToolbox | 1 » 0 |
| 6.79 | OCHEM | 1 » 0 |
| 6.85 | IUPAC digitized pKa | 1 » 0 |
| 6.86 | IUPAC digitized pKa | 1 » 0 |
| 6.86 | QSARToolbox | 1 » 0 |
| 6.99 | QSARToolbox | 1 » 0 |
| 6.99 | QSARToolbox | 1 » 0 |
| 6.99 | IUPAC digitized pKa | 1 » 0 |
| 6.99 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.99 | OCHEM | 1 » 0 |
| 6.99 | OCHEM | 1 » 0 |