Molecule ID: mol3315
SMILES: Nc1cccc(N)c1
InChI: InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.24 | IUPAC digitized pKa | 2 » 1 |
| 2.30 | QSARToolbox | 2 » 1 |
| 2.30 | QSARToolbox | 2 » 1 |
| 2.30 | IUPAC digitized pKa | 2 » 1 |
| 2.40 | IUPAC digitized pKa | 2 » 1 |
| 2.40 | QSARToolbox | 2 » 1 |
| 2.41 | IUPAC digitized pKa | 2 » 1 |
| 2.41 | QSARToolbox | 2 » 1 |
| 2.46 | Datawarrior | 2 » 1 |
| 2.50 | AttenGpKa training set | 2 » 1 |
| 2.50 | IUPAC digitized pKa | 2 » 1 |
| 2.50 | QSARToolbox | 2 » 1 |
| 2.50 | QSARToolbox | 2 » 1 |
| 2.50 | QSARToolbox | 2 » 1 |
| 2.65 | IUPAC digitized pKa | 2 » 1 |
| 2.70 | OCHEM | 2 » 1 |
| 4.70 | OCHEM | 1 » 0 |
| 4.84 | AttenGpKa training set | 1 » 0 |
| 4.88 | IUPAC digitized pKa | 1 » 0 |
| 4.88 | OCHEM | 1 » 0 |
| 4.88 | OCHEM | 1 » 0 |
| 4.98 | IUPAC digitized pKa | 1 » 0 |
| 4.98 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.98 | QSARToolbox | 1 » 0 |
| 5.00 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | QSARToolbox | 1 » 0 |
| 5.00 | QSARToolbox | 1 » 0 |
| 5.00 | QSARToolbox | 1 » 0 |
| 5.00 | QSARToolbox | 1 » 0 |
| 5.04 | Datawarrior | 1 » 0 |
| 5.04 | OCHEM | 1 » 0 |
| 5.11 | IUPAC digitized pKa | 1 » 0 |
| 5.11 | QSARToolbox | 1 » 0 |
| 5.11 | QSARToolbox | 1 » 0 |
| 5.38 | IUPAC digitized pKa | 1 » 0 |