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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
45355
Molecular Scaffold
diTL@@xTfYZfhVjfiDeH@
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](CC2)[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-3-1-2-4-5(3)6(8)9-4/h4-5H,1-2H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FVBBJVDDDQUCLY-CRCLSJGQSA-N