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January 28, 2026
C6H12O3
Datos Químicos de C6H12O3
ID
104664
Molecular Scaffold
eO@Hyj@
Molecular Formula
C6H12O3
Elemental Composition %
C: 28.5714285714286%
H: 57.1428571428571%
O: 14.2857142857143%
N: 0%
Weight
132.158
Programa de Cálculo
G16
SMILES
CC[C@](CO)([C@@H]1O)[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O3/c1-2-6(3-7)4(8)5(6)9/h4-5,7-9H,2-3H2,1H3/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZDJOYUBUURTGFK-WHFBIAKZSA-N