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January 28, 2026
C6H4O3
Datos Químicos de C6H4O3
ID
44043
Molecular Scaffold
diLL@@RdfV[BkfyaZjjjKDTZ`@
Molecular Formula
C6H4O3
Elemental Composition %
C: 46.1538461538462%
H: 30.7692307692308%
O: 23.0769230769231%
N: 0%
Weight
124.095
Programa de Cálculo
G16
SMILES
O=C1O[C@@]23[C@]11O[C@@H]2[C@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H4O3/c7-4-6-2-1-5(6,9-4)3(2)8-6/h2-3H,1H2/t2-,3-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HQGXLWATYDANAB-MNEPWGMJSA-N