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January 28, 2026
C6H8O3
Datos Químicos de C6H8O3
ID
104487
Molecular Scaffold
gJq@@eLlcUTiD`@
Molecular Formula
C6H8O3
Elemental Composition %
C: 35.2941176470588%
H: 47.0588235294118%
O: 17.6470588235294%
N: 0%
Weight
128.127
Programa de Cálculo
G16
SMILES
OC[C@@]1([C@H]2O[C@@H]1C2)C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O3/c7-2-6(3-8)4-1-5(6)9-4/h2,4-5,8H,1,3H2/t4-,5+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XVHBVKJGUMMSRI-FMCRUOTFSA-N