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January 28, 2026
C5H8O3
Datos Químicos de C5H8O3
ID
14561
Molecular Scaffold
gJq@@eLmcUThl`@
Molecular Formula
C5H8O3
Elemental Composition %
C: 31.25%
H: 50%
O: 18.75%
N: 0%
Weight
116.116
Programa de Cálculo
G16
SMILES
OC[C@@]1([C@@H]2OC[C@@H]12)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O3/c6-2-5(7)3-1-8-4(3)5/h3-4,6-7H,1-2H2/t3-,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KFXTUDRAUANYPN-VPENINKCSA-N