Molecule ID: mol3742
SMILES: COC(=O)c1ccncc1
InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.26 | QSARToolbox | 1 » 0 |
| 3.26 | QSARToolbox | 1 » 0 |
| 3.26 | IUPAC digitized pKa | 1 » 0 |
| 3.26 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.26 | OCHEM | 1 » 0 |
| 3.26 | OCHEM | 1 » 0 |
| 3.26 | OCHEM | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |
| 3.38 | Datawarrior | 1 » 0 |
| 3.38 | OCHEM | 1 » 0 |
| 3.38 | QSARToolbox | 1 » 0 |
| 3.40 | QSARToolbox | 1 » 0 |
| 3.49 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | QSARToolbox | 1 » 0 |
| 6.47 | OCHEM | 1 » 0 |
| 6.47 | OCHEM | 1 » 0 |