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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
43129
Molecular Scaffold
diTL@@IdfYnfxVfjiLeH@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C([C@@H]1O[C@H]2CC1)C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-5-3-1-2-4(9-3)6(5)8/h3-4H,1-2H2/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LMUJQFQUWASYPI-IMJSIDKUSA-N