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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
67009
Molecular Scaffold
daTD@@yIfTjifyjjjIHRjM@@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O[C@@]1([C@H]2O[C@@H](C3)[C@@H]12)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-3-1-2-4-5(9-2)6(3,4)8/h2,4-5,8H,1H2/t2-,4+,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OLTWMPIPCSDZLJ-BFYUJEOXSA-N