Molecule ID: mol3787
SMILES: c1cc(-c2ccncc2)ccn1
InChI: InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.03 | IUPAC digitized pKa | 1 » 0 |
| 3.17 | IUPAC digitized pKa | 1 » 0 |
| 3.17 | Datawarrior | 1 » 0 |
| 3.17 | QSARToolbox | 1 » 0 |
| 3.17 | QSARToolbox | 1 » 0 |
| 3.81 | AttenGpKa training set | 1 » 0 |
| 4.82 | Datawarrior | 1 » 0 |
| 4.82 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 4.82 | IUPAC digitized pKa | 2 » 1 |
| 4.82 | IUPAC digitized pKa | 2 » 1 |
| 4.82 | QSARToolbox | 1 » 0 |
| 4.82 | QSARToolbox | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 5.04 | AttenGpKa training set | 1 » 0 |