Molecule ID: mol9674
SMILES: O=C(NO)c1cccnc1
InChI: InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.08 | AttenGpKa training set | 1 » 0 |
| 3.19 | QSARToolbox | 1 » 0 |
| 3.19 | QSARToolbox | 1 » 0 |
| 3.41 | QSARToolbox | 1 » 0 |
| 3.41 | QSARToolbox | 1 » 0 |
| 3.75 | IUPAC digitized pKa | 1 » 0 |
| 6.62 | QSARToolbox | 0 » -1 |
| 7.60 | IUPAC digitized pKa | 0 » -1 |
| 7.99 | QSARToolbox | 0 » -1 |
| 7.99 | QSARToolbox | 0 » -1 |
| 8.09 | IUPAC digitized pKa | 0 » -1 |
| 8.09 | QSARToolbox | 0 » -1 |
| 8.09 | QSARToolbox | 0 » -1 |
| 8.13 | AttenGpKa training set | 0 » -1 |
| 8.30 | IUPAC digitized pKa | 0 » -1 |
| 8.30 | IUPAC digitized pKa | 0 » -1 |
| 8.30 | Datawarrior | 0 » -1 |
| 8.30 | QSARToolbox | 0 » -1 |
| 8.30 | QSARToolbox | 0 » -1 |
| 8.30 | OCHEM | 0 » -1 |