Molecule ID: mol4935
SMILES: CCCCNc1ncnc2[nH]ncc12
InChI: InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.63 | IUPAC digitized pKa | 1 » 0 |
| 4.67 | Datawarrior | 1 » 0 |
| 4.67 | QSARToolbox | 1 » 0 |
| 4.67 | OCHEM | 1 » 0 |
| 11.21 | Datawarrior | 0 » -1 |
| 11.21 | OCHEM | 0 » -1 |
| 11.25 | IUPAC digitized pKa | 0 » -1 |