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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
44940
Molecular Scaffold
diTL@@RdfVjxVjjeLaH@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C1O[C@@H]2O[C@H]1CC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-6-4-2-1-3-5(8-4)9-6/h1,3-5H,2H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RZMRFXWCTCFKHA-CRCLSJGQSA-N