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January 28, 2026
C5H4N2O
Datos Químicos de C5H4N2O
ID
19217
Molecular Scaffold
gGy@DDf[Dujja`@
Molecular Formula
C5H4N2O
Elemental Composition %
C: 41.6666666666667%
H: 33.3333333333333%
O: 8.33333333333333%
N: 16.6666666666667%
Weight
108.1
Programa de Cálculo
G16
SMILES
N#C[C@@H]([C@@H]1N2C1)C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O/c6-1-3-4-2-7(4)5(3)8/h3-4H,2H2/t3-,4-,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WXZBIONQONSVQX-PYLGKDJCSA-N