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January 28, 2026
C5H6O4
Datos Químicos de C5H6O4
ID
98519
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C5H6O4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 26.6666666666667%
N: 0%
Weight
130.099
Programa de Cálculo
G16
SMILES
COC([C@]1(C=O)OC1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O4/c1-8-4(7)5(2-6)3-9-5/h2H,3H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LRIFDAMNDIPKDU-RXMQYKEDSA-N