Molecule ID: mol3646
SMILES: O=C(O)c1ccccn1
InChI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.84 | Datawarrior | 1 » 0 |
| -0.80 | AttenGpKa training set | 1 » 0 |
| 0.79 | IUPAC digitized pKa | 1 » 0 |
| 0.99 | OCHEM | 1 » 0 |
| 0.99 | OCHEM | 1 » 0 |
| 0.99 | OCHEM | 1 » 0 |
| 0.99 | QSARToolbox | 1 » 0 |
| 1.01 | IUPAC digitized pKa | 1 » 0 |
| 1.03 | IUPAC digitized pKa | 1 » 0 |
| 1.06 | IUPAC digitized pKa | 1 » 0 |
| 1.06 | OCHEM | 1 » 0 |
| 1.06 | OCHEM | 1 » 0 |
| 1.07 | IUPAC digitized pKa | 1 » 0 |
| 1.25 | Datawarrior | 1 » 0 |
| 1.25 | OCHEM | 1 » 0 |
| 1.26 | AttenGpKa training set | 1 » 0 |
| 1.36 | IUPAC digitized pKa | 1 » 0 |
| 1.50 | IUPAC digitized pKa | 1 » 0 |
| 1.60 | IUPAC digitized pKa | 1 » 0 |
| 5.20 | IUPAC digitized pKa | 0 » -1 |
| 5.23 | IUPAC digitized pKa | 0 » -1 |
| 5.25 | IUPAC digitized pKa | 0 » -1 |
| 5.30 | IUPAC digitized pKa | 0 » -1 |
| 5.32 | IUPAC digitized pKa | 0 » -1 |
| 5.32 | Datawarrior | 0 » -1 |
| 5.32 | OCHEM | 0 » -1 |
| 5.37 | IUPAC digitized pKa | 0 » -1 |
| 5.38 | AttenGpKa training set | 0 » -1 |
| 5.39 | QSARToolbox | 0 » -1 |
| 5.39 | QSARToolbox | 0 » -1 |
| 5.39 | IUPAC digitized pKa | 0 » -1 |
| 5.39 | OCHEM | 0 » -1 |
| 5.39 | OCHEM | 0 » -1 |
| 5.40 | IUPAC digitized pKa | 0 » -1 |
| 5.43 | IUPAC digitized pKa | 0 » -1 |
| 5.49 | IUPAC digitized pKa | 0 » -1 |
| 5.80 | IUPAC digitized pKa | 0 » -1 |