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January 28, 2026
C5H8O3
Datos Químicos de C5H8O3
ID
13569
Molecular Scaffold
eO@Hyj@
Molecular Formula
C5H8O3
Elemental Composition %
C: 31.25%
H: 50%
O: 18.75%
N: 0%
Weight
116.116
Programa de Cálculo
G16
SMILES
O[C@H]([C@@H](C1)[C@@H]1O)C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O3/c6-2-5(8)3-1-4(3)7/h2-5,7-8H,1H2/t3-,4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CXHHCRHRESGJOM-YUPRTTJUSA-N