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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
46196
Molecular Scaffold
ditL@@KlbbdLpfyaZjjkDeIh@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C1[C@@]2([C@H]3O[C@@H]2C3)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-3-2-8-6(3)4-1-5(6)9-4/h4-5H,1-2H2/t4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZBHIINZKZRQUFW-FPFOFBBKSA-N