Molecule ID: mol4482
SMILES: c1ccc2[nH]cnc2c1
InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.30 | OCHEM | 1 » 0 |
| 5.36 | IUPAC digitized pKa | 1 » 0 |
| 5.40 | IUPAC digitized pKa | 1 » 0 |
| 5.43 | IUPAC digitized pKa | 1 » 0 |
| 5.48 | IUPAC digitized pKa | 1 » 0 |
| 5.48 | IUPAC digitized pKa | 1 » 0 |
| 5.51 | Datawarrior | 1 » 0 |
| 5.51 | OCHEM | 1 » 0 |
| 5.53 | IUPAC digitized pKa | 1 » 0 |
| 5.53 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.53 | OCHEM | 1 » 0 |
| 5.53 | OCHEM | 1 » 0 |
| 5.53 | OCHEM | 1 » 0 |
| 5.53 | OCHEM | 1 » 0 |
| 5.53 | IUPAC digitized pKa | 1 » 0 |
| 5.55 | IUPAC digitized pKa | 1 » 0 |
| 5.56 | AttenGpKa training set | 1 » 0 |
| 5.58 | IUPAC digitized pKa | 1 » 0 |
| 5.60 | OCHEM | 1 » 0 |
| 5.68 | IUPAC digitized pKa | 1 » 0 |
| 6.00 | IUPAC digitized pKa | 1 » 0 |
| 11.70 | IUPAC digitized pKa | 0 » -1 |
| 12.30 | IUPAC digitized pKa | 0 » -1 |
| 12.63 | Datawarrior | 0 » -1 |
| 12.63 | OCHEM | 0 » -1 |
| 12.70 | IUPAC digitized pKa | 0 » -1 |
| 12.78 | IUPAC digitized pKa | 0 » -1 |
| 12.86 | IUPAC digitized pKa | 0 » -1 |
| 12.86 | IUPAC digitized pKa | 0 » -1 |
| 12.86 | OCHEM | 0 » -1 |
| 12.87 | AttenGpKa training set | 0 » -1 |
| 13.20 | IUPAC digitized pKa | 0 » -1 |