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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
47148
Molecular Scaffold
diTL@@SlbbTLJnEjZjad@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C1OCC=C1[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-6-4(1-2-8-6)5-3-9-5/h1,5H,2-3H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AJJKGUFSYRJWBK-RXMQYKEDSA-N