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January 28, 2026
C4H4N2O2
Datos Químicos de C4H4N2O2
ID
4747
Molecular Scaffold
gKY@LDiZV@@
Molecular Formula
C4H4N2O2
Elemental Composition %
C: 33.3333333333333%
H: 33.3333333333333%
O: 16.6666666666667%
N: 16.6666666666667%
Weight
112.088
Programa de Cálculo
G16
SMILES
Nc1coc(C=O)n1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N2O2/c5-3-2-8-4(1-7)6-3/h1-2H,5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WZOGEOREWUHVDR-UHFFFAOYSA-N