Molecule ID: mol3920
SMILES: c1ccc(-c2ncc[nH]2)cc1
InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.39 | OCHEM | 1 » 0 |
| 6.39 | Datawarrior | 1 » 0 |
| 6.39 | AttenGpKa training set | 1 » 0 |
| 6.40 | IUPAC digitized pKa | 1 » 0 |
| 6.48 | IUPAC digitized pKa | 1 » 0 |
| 6.48 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.48 | OCHEM | 1 » 0 |
| 6.48 | OCHEM | 1 » 0 |
| 6.48 | OCHEM | 1 » 0 |
| 6.48 | OCHEM | 1 » 0 |
| 6.48 | OCHEM | 1 » 0 |
| 6.48 | OCHEM | 1 » 0 |
| 6.48 | Baltruschat ChEMBL | 1 » 0 |
| 6.48 | Baltruschat ChEMBL | 1 » 0 |
| 13.10 | AttenGpKa training set | 0 » -1 |
| 13.32 | IUPAC digitized pKa | 0 » -1 |