Molecule ID: mol1007
SMILES: N#Cc1cccc(N)c1
InChI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.74 | OCHEM | 1 » 0 |
| 1.74 | OCHEM | 1 » 0 |
| 2.70 | IUPAC digitized pKa | 1 » 0 |
| 2.75 | QSARToolbox | 1 » 0 |
| 2.75 | IUPAC digitized pKa | 1 » 0 |
| 2.75 | OCHEM | 1 » 0 |
| 2.75 | Hunt | 1 » 0 |
| 2.75 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.75 | OCHEM | 1 » 0 |
| 2.76 | QSARToolbox | 1 » 0 |
| 2.76 | QSARToolbox | 1 » 0 |
| 2.76 | IUPAC digitized pKa | 1 » 0 |
| 2.77 | AttenGpKa training set | 1 » 0 |
| 2.81 | QSARToolbox | 1 » 0 |
| 2.81 | IUPAC digitized pKa | 1 » 0 |
| 2.83 | OCHEM | 1 » 0 |
| 2.83 | Datawarrior | 1 » 0 |
| 2.90 | QSARToolbox | 1 » 0 |