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January 28, 2026
C4H4N2O2
Datos Químicos de C4H4N2O2
ID
9460
Molecular Scaffold
gKY@LDidZZ@@
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
N=C1OC[C@]1(C#N)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N2O2/c5-1-4(7)2-8-3(4)6/h6-7H,2H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GHYIOYZFBMWKES-BYPYZUCNSA-N