Molecule ID: mol3815
SMILES: ON=Cc1ccncc1
InChI: InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.20 | QSARToolbox | 1 » 0 |
| 1.30 | QSARToolbox | 1 » 0 |
| 4.58 | OCHEM | 1 » 0 |
| 4.58 | QSARToolbox | 1 » 0 |
| 4.58 | IUPAC digitized pKa | 1 » 0 |
| 4.73 | IUPAC digitized pKa | 1 » 0 |
| 4.73 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.73 | QSARToolbox | 1 » 0 |
| 4.90 | IUPAC digitized pKa | 1 » 0 |
| 8.70 | QSARToolbox | 0 » -1 |
| 9.55 | QSARToolbox | 0 » -1 |
| 9.55 | QSARToolbox | 0 » -1 |
| 9.60 | IUPAC digitized pKa | 0 » -1 |
| 9.91 | OCHEM | 0 » -1 |
| 9.91 | QSARToolbox | 0 » -1 |
| 9.91 | IUPAC digitized pKa | 0 » -1 |
| 10.03 | IUPAC digitized pKa | 0 » -1 |
| 10.20 | IUPAC digitized pKa | 0 » -1 |
| 10.20 | IUPAC digitized pKa | 0 » -1 |
| 10.98 | QSARToolbox | 0 » -1 |
| 12.40 | QSARToolbox | 0 » -1 |