Molecule ID: mol2402
SMILES: Cc1ccc(C)c(N)c1
InChI: InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | QSARToolbox | 1 » 0 |
| 4.47 | OCHEM | 1 » 0 |
| 4.47 | Datawarrior | 1 » 0 |
| 4.53 | IUPAC digitized pKa | 1 » 0 |
| 4.53 | IUPAC digitized pKa | 1 » 0 |
| 4.53 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.53 | OCHEM | 1 » 0 |
| 4.53 | OCHEM | 1 » 0 |
| 4.53 | Hunt | 1 » 0 |
| 4.53 | OCHEM | 1 » 0 |
| 4.53 | QSARToolbox | 1 » 0 |
| 4.55 | OCHEM | 1 » 0 |
| 4.57 | IUPAC digitized pKa | 1 » 0 |
| 4.57 | QSARToolbox | 1 » 0 |
| 4.57 | QSARToolbox | 1 » 0 |
| 4.63 | AttenGpKa training set | 1 » 0 |