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January 28, 2026
C4H6O3
Datos Químicos de C4H6O3
ID
2172
Molecular Scaffold
gFp`@TfTujh@
Molecular Formula
C4H6O3
Elemental Composition %
C: 30.7692307692308%
H: 46.1538461538462%
O: 23.0769230769231%
N: 0%
Weight
102.089
Programa de Cálculo
G16
SMILES
O[C@@H](COC1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6O3/c5-3-1-7-2-4(3)6/h3,5H,1-2H2/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CTIATVAULSYRTQ-VKHMYHEASA-N