Molecule ID: mol4875
SMILES: CN(C)c1ncc2[nH]cnc2n1
InChI: InChI=1S/C7H9N5/c1-12(2)7-8-3-5-6(11-7)10-4-9-5/h3-4H,1-2H3,(H,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | IUPAC digitized pKa | 1 » 0 |
| 4.02 | QSARToolbox | 1 » 0 |
| 4.02 | Datawarrior | 1 » 0 |
| 4.02 | OCHEM | 1 » 0 |
| 4.02 | AttenGpKa training set | 1 » 0 |
| 10.22 | Datawarrior | 0 » -1 |
| 10.22 | OCHEM | 0 » -1 |
| 10.22 | AttenGpKa training set | 0 » -1 |
| 10.24 | IUPAC digitized pKa | 0 » -1 |