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January 28, 2026
C4H6O2
Datos Químicos de C4H6O2
ID
422
Molecular Scaffold
gKP`@dfVj@@
Molecular Formula
C4H6O2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 16.6666666666667%
N: 0%
Weight
86.0896
Programa de Cálculo
G16
SMILES
C[C@@H](CO1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6O2/c1-3-2-6-4(3)5/h3H,2H2,1H3/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NYBXFCLDEATPCM-GSVOUGTGSA-N