Molecule ID: mol3985
SMILES: Cc1cnc(C)cn1
InChI: InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.60 | AttenGpKa training set | 2 » 1 |
| -4.60 | QSARToolbox | 2 » 1 |
| -4.42 | Datawarrior | 2 » 1 |
| 1.85 | QSARToolbox | 1 » 0 |
| 1.95 | Datawarrior | 1 » 0 |
| 1.95 | OCHEM | 1 » 0 |
| 1.97 | IUPAC digitized pKa | 1 » 0 |
| 1.97 | OCHEM | 1 » 0 |
| 2.10 | QSARToolbox | 1 » 0 |
| 2.10 | IUPAC digitized pKa | 1 » 0 |
| 2.10 | AttenGpKa training set | 1 » 0 |