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January 28, 2026
C4H4N2O
Datos Químicos de C4H4N2O
ID
2741
Molecular Scaffold
gKY@DDfVj@@
Molecular Formula
C4H4N2O
Elemental Composition %
C: 36.3636363636364%
H: 36.3636363636364%
O: 9.09090909090909%
N: 18.1818181818182%
Weight
96.0888
Programa de Cálculo
G16
SMILES
N#C[C@H](CN1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N2O/c5-1-3-2-6-4(3)7/h3H,2H2,(H,6,7)/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RUEISCJJXWRTPC-VKHMYHEASA-N