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January 28, 2026
C4H2N4O
Datos Químicos de C4H2N4O
ID
130577
Molecular Scaffold
gK@AbeKbuPC~Dlr@
Molecular Formula
C4H2N4O
Elemental Composition %
C: 36.3636363636364%
H: 18.1818181818182%
O: 9.09090909090909%
N: 36.3636363636364%
Weight
122.087
Programa de Cálculo
G16
SMILES
N#CC(N1[N]C=N[CH]1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3N4O/c5-1-4(9)8-3-6-2-7-8/h2-3H,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QURWNTWLGRMOIR-UHFFFAOYSA-N