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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
67021
Molecular Scaffold
dndH@@RYgBIjYjjiLcP@
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]1C2)([C@@H]1C1=O)[C@@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-4-3-2-1-5(4,8)6(2,3)9/h2-3,8-9H,1H2/t2-,3+,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RRTPSJWMLUQXDU-YELPUOMLSA-N