Molecule ID: mol4524
SMILES: Cc1nc2ccccc2[nH]1
InChI: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.70 | IUPAC digitized pKa | 1 » 0 |
| 6.10 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.15 | IUPAC digitized pKa | 1 » 0 |
| 6.17 | IUPAC digitized pKa | 1 » 0 |
| 6.18 | IUPAC digitized pKa | 1 » 0 |
| 6.19 | IUPAC digitized pKa | 1 » 0 |
| 6.19 | OCHEM | 1 » 0 |
| 6.19 | OCHEM | 1 » 0 |
| 6.19 | AttenGpKa training set | 1 » 0 |
| 6.19 | QSARToolbox | 1 » 0 |
| 6.19 | QSARToolbox | 1 » 0 |
| 6.20 | OCHEM | 1 » 0 |
| 6.22 | Baltruschat ChEMBL | 1 » 0 |
| 6.29 | IUPAC digitized pKa | 1 » 0 |
| 6.30 | Datawarrior | 1 » 0 |
| 6.30 | OCHEM | 1 » 0 |
| 6.52 | QSARToolbox | 1 » 0 |
| 6.96 | IUPAC digitized pKa | 1 » 0 |
| 10.50 | IUPAC digitized pKa | 0 » -1 |
| 11.48 | IUPAC digitized pKa | 0 » -1 |
| 11.90 | QSARToolbox | 0 » -1 |
| 13.18 | IUPAC digitized pKa | 0 » -1 |
| 13.18 | IUPAC digitized pKa | 0 » -1 |
| 13.18 | AttenGpKa training set | 0 » -1 |
| 13.40 | QSARToolbox | 0 » -1 |
| 13.80 | OCHEM | 0 » -1 |