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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
106574
Molecular Scaffold
dnDD@@IIfJfZjfL`@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
OC[C@]1(C=C2)O[C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-3-6-2-1-4(9-6)5(6)8/h1-2,4,7H,3H2/t4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LTAKQVVKFGYEEO-XINAWCOVSA-N