Molecule ID: mol4012
SMILES: Cc1cc(C)[nH]n1
InChI: InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.10 | QSARToolbox | 1 » 0 |
| 4.12 | IUPAC digitized pKa | 1 » 0 |
| 4.17 | QSARToolbox | 1 » 0 |
| 4.19 | AttenGpKa training set | 1 » 0 |
| 4.32 | Datawarrior | 1 » 0 |
| 4.32 | OCHEM | 1 » 0 |
| 4.38 | IUPAC digitized pKa | 1 » 0 |
| 4.38 | OCHEM | 1 » 0 |
| 4.38 | QSARToolbox | 1 » 0 |
| 4.55 | QSARToolbox | 1 » 0 |
| 15.00 | Datawarrior | 0 » -1 |
| 15.00 | OCHEM | 0 » -1 |
| 15.00 | QSARToolbox | 0 » -1 |
| 15.10 | AttenGpKa training set | 0 » -1 |