Molecule ID: mol3811
SMILES: ON=Cc1ccccn1
InChI: InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.18 | QSARToolbox | 1 » 0 |
| 1.25 | QSARToolbox | 1 » 0 |
| 3.29 | IUPAC digitized pKa | 1 » 0 |
| 3.34 | IUPAC digitized pKa | 1 » 0 |
| 3.38 | IUPAC digitized pKa | 1 » 0 |
| 3.39 | IUPAC digitized pKa | 1 » 0 |
| 3.40 | OCHEM | 1 » 0 |
| 3.42 | IUPAC digitized pKa | 1 » 0 |
| 3.42 | IUPAC digitized pKa | 1 » 0 |
| 3.51 | IUPAC digitized pKa | 1 » 0 |
| 3.51 | IUPAC digitized pKa | 1 » 0 |
| 3.56 | IUPAC digitized pKa | 1 » 0 |
| 3.59 | QSARToolbox | 1 » 0 |
| 3.59 | IUPAC digitized pKa | 1 » 0 |
| 3.59 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.60 | IUPAC digitized pKa | 1 » 0 |
| 3.70 | IUPAC digitized pKa | 1 » 0 |
| 3.88 | IUPAC digitized pKa | 1 » 0 |
| 3.88 | QSARToolbox | 1 » 0 |
| 8.28 | QSARToolbox | 0 » -1 |
| 9.85 | QSARToolbox | 0 » -1 |
| 9.85 | QSARToolbox | 0 » -1 |
| 9.91 | IUPAC digitized pKa | 0 » -1 |
| 10.00 | IUPAC digitized pKa | 0 » -1 |
| 10.06 | IUPAC digitized pKa | 0 » -1 |
| 10.08 | IUPAC digitized pKa | 0 » -1 |
| 10.13 | IUPAC digitized pKa | 0 » -1 |
| 10.14 | OCHEM | 0 » -1 |
| 10.17 | IUPAC digitized pKa | 0 » -1 |
| 10.18 | IUPAC digitized pKa | 0 » -1 |
| 10.18 | QSARToolbox | 0 » -1 |
| 10.20 | QSARToolbox | 0 » -1 |
| 10.21 | IUPAC digitized pKa | 0 » -1 |
| 10.22 | IUPAC digitized pKa | 0 » -1 |
| 10.25 | IUPAC digitized pKa | 0 » -1 |
| 10.29 | IUPAC digitized pKa | 0 » -1 |
| 10.40 | IUPAC digitized pKa | 0 » -1 |
| 10.80 | IUPAC digitized pKa | 0 » -1 |
| 11.19 | QSARToolbox | 0 » -1 |