Molecule ID: mol4511
SMILES: CCc1nc2ccccc2[nH]1
InChI: InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.14 | IUPAC digitized pKa | 1 » 0 |
| 6.18 | IUPAC digitized pKa | 1 » 0 |
| 6.18 | OCHEM | 1 » 0 |
| 6.18 | OCHEM | 1 » 0 |
| 6.20 | OCHEM | 1 » 0 |
| 6.20 | QSARToolbox | 1 » 0 |
| 6.20 | Datawarrior | 1 » 0 |
| 6.20 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.20 | OCHEM | 1 » 0 |
| 6.21 | OCHEM | 1 » 0 |
| 6.27 | IUPAC digitized pKa | 1 » 0 |
| 6.27 | AttenGpKa training set | 1 » 0 |
| 6.90 | IUPAC digitized pKa | 1 » 0 |
| 13.40 | AttenGpKa training set | 0 » -1 |