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January 28, 2026
C4H6O4
Datos Químicos de C4H6O4
ID
12409
Molecular Scaffold
gOq`@fdrm[UT@@
Molecular Formula
C4H6O4
Elemental Composition %
C: 28.5714285714286%
H: 42.8571428571429%
O: 28.5714285714286%
N: 0%
Weight
118.088
Programa de Cálculo
G16
SMILES
O[C@@H](COCO1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6O4/c5-3-1-7-2-8-4(3)6/h3,5H,1-2H2/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WPICDGGIWVPBHR-VKHMYHEASA-N