Molecule ID: mol4264
SMILES: Nc1nc(NCO)nc(NCO)n1
InChI: InChI=1S/C5H10N6O2/c6-3-9-4(7-1-12)11-5(10-3)8-2-13/h12-13H,1-2H2,(H4,6,7,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.50 | IUPAC digitized pKa | 1 » 0 |
| 4.60 | AttenGpKa training set | 1 » 0 |
| 4.65 | Datawarrior | 1 » 0 |
| 4.65 | OCHEM | 1 » 0 |
| 4.80 | IUPAC digitized pKa | 1 » 0 |
| 9.50 | QSARToolbox | 0 » -1 |