Molecule ID: mol1066
SMILES: COC(=O)c1ccc(N)cc1
InChI: InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.38 | OCHEM | 1 » 0 |
| 2.38 | OCHEM | 1 » 0 |
| 2.40 | QSARToolbox | 1 » 0 |
| 2.40 | QSARToolbox | 1 » 0 |
| 2.40 | IUPAC digitized pKa | 1 » 0 |
| 2.44 | OCHEM | 1 » 0 |
| 2.44 | Datawarrior | 1 » 0 |
| 2.44 | OCHEM | 1 » 0 |
| 2.45 | IUPAC digitized pKa | 1 » 0 |
| 2.45 | OCHEM | 1 » 0 |
| 2.45 | OCHEM | 1 » 0 |
| 2.46 | Baltruschat ChEMBL | 1 » 0 |
| 2.46 | QSARToolbox | 1 » 0 |
| 2.47 | IUPAC digitized pKa | 1 » 0 |
| 2.47 | OCHEM | 1 » 0 |
| 2.47 | Hunt | 1 » 0 |
| 2.47 | AttenGpKa training set | 1 » 0 |
| 2.47 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.47 | OCHEM | 1 » 0 |
| 2.47 | OCHEM | 1 » 0 |
| 2.47 | QSARToolbox | 1 » 0 |
| 2.47 | QSARToolbox | 1 » 0 |
| 2.50 | IUPAC digitized pKa | 1 » 0 |