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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
70949
Molecular Scaffold
dfDH@@RftqBJjjjRHb@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O[C@@]1(C2)[C@H]3O[C@@H]1[C@]23C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-2-5-1-6(8)3(5)9-4(5)6/h2-4,8H,1H2/t3-,4+,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ANOVOISVHIJYMA-GUCUJZIJSA-N