Molecule ID: mol3726
SMILES: CC(C)c1cccnc1
InChI: InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.68 | IUPAC digitized pKa | 1 » 0 |
| 5.72 | QSARToolbox | 1 » 0 |
| 5.72 | QSARToolbox | 1 » 0 |
| 5.72 | OCHEM | 1 » 0 |
| 5.72 | IUPAC digitized pKa | 1 » 0 |
| 5.72 | Datawarrior | 1 » 0 |
| 5.72 | OCHEM | 1 » 0 |
| 5.72 | OCHEM | 1 » 0 |
| 5.72 | AttenGpKa training set | 1 » 0 |
| 5.80 | OCHEM | 1 » 0 |
| 5.88 | IUPAC digitized pKa | 1 » 0 |
| 5.88 | QSARToolbox | 1 » 0 |
| 6.10 | IUPAC digitized pKa | 1 » 0 |