Molecule ID: mol2407
SMILES: COc1ccc(N)cc1
InChI: InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | QSARToolbox | 1 » 0 |
| 4.58 | Baltruschat ChEMBL | 1 » 0 |
| 4.89 | IUPAC digitized pKa | 1 » 0 |
| 4.98 | IUPAC digitized pKa | 1 » 0 |
| 5.07 | IUPAC digitized pKa | 1 » 0 |
| 5.08 | IUPAC digitized pKa | 1 » 0 |
| 5.16 | IUPAC digitized pKa | 1 » 0 |
| 5.16 | IUPAC digitized pKa | 1 » 0 |
| 5.17 | QSARToolbox | 1 » 0 |
| 5.19 | QSARToolbox | 1 » 0 |
| 5.23 | QSARToolbox | 1 » 0 |
| 5.24 | IUPAC digitized pKa | 1 » 0 |
| 5.26 | IUPAC digitized pKa | 1 » 0 |
| 5.29 | QSARToolbox | 1 » 0 |
| 5.29 | QSARToolbox | 1 » 0 |
| 5.29 | QSARToolbox | 1 » 0 |
| 5.29 | QSARToolbox | 1 » 0 |
| 5.29 | AttenGpKa training set | 1 » 0 |
| 5.30 | IUPAC digitized pKa | 1 » 0 |
| 5.30 | Baltruschat ChEMBL | 1 » 0 |
| 5.30 | QSARToolbox | 1 » 0 |
| 5.31 | QSARToolbox | 1 » 0 |
| 5.31 | QSARToolbox | 1 » 0 |
| 5.31 | IUPAC digitized pKa | 1 » 0 |
| 5.31 | OCHEM | 1 » 0 |
| 5.31 | Hunt | 1 » 0 |
| 5.32 | QSARToolbox | 1 » 0 |
| 5.33 | QSARToolbox | 1 » 0 |
| 5.33 | IUPAC digitized pKa | 1 » 0 |
| 5.34 | OCHEM | 1 » 0 |
| 5.34 | IUPAC digitized pKa | 1 » 0 |
| 5.34 | IUPAC digitized pKa | 1 » 0 |
| 5.34 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.34 | QSARToolbox | 1 » 0 |
| 5.34 | QSARToolbox | 1 » 0 |
| 5.35 | OCHEM | 1 » 0 |
| 5.35 | Datawarrior | 1 » 0 |
| 5.36 | IUPAC digitized pKa | 1 » 0 |
| 5.36 | OCHEM | 1 » 0 |
| 5.36 | OCHEM | 1 » 0 |
| 5.38 | QSARToolbox | 1 » 0 |
| 5.40 | IUPAC digitized pKa | 1 » 0 |
| 5.40 | QSARToolbox | 1 » 0 |
| 5.43 | QSARToolbox | 1 » 0 |
| 5.43 | IUPAC digitized pKa | 1 » 0 |
| 5.44 | IUPAC digitized pKa | 1 » 0 |
| 5.46 | IUPAC digitized pKa | 1 » 0 |
| 5.48 | QSARToolbox | 1 » 0 |
| 5.58 | IUPAC digitized pKa | 1 » 0 |
| 5.65 | QSARToolbox | 1 » 0 |
| 5.69 | IUPAC digitized pKa | 1 » 0 |
| 5.73 | QSARToolbox | 1 » 0 |
| 5.80 | IUPAC digitized pKa | 1 » 0 |
| 8.74 | QSARToolbox | 1 » 0 |