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January 28, 2026
C5H8O3
Datos Químicos de C5H8O3
ID
7486
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C5H8O3
Elemental Composition %
C: 31.25%
H: 50%
O: 18.75%
N: 0%
Weight
116.116
Programa de Cálculo
G16
SMILES
OC1(CC=O)COC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O3/c6-2-1-5(7)3-8-4-5/h2,7H,1,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JIHTZSVYBQRMAG-UHFFFAOYSA-N