Molecule ID: mol4836
SMILES: c1ncc2c(n1)NCCN2
InChI: InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.60 | IUPAC digitized pKa | 1 » 0 |
| 6.63 | Datawarrior | 1 » 0 |
| 6.63 | AttenGpKa training set | 1 » 0 |
| 6.63 | AttenGpKa training set | 1 » 0 |
| 6.63 | OCHEM | 1 » 0 |
| 6.63 | QSARToolbox | 1 » 0 |