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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
45944
Molecular Scaffold
diTL@@HTfZfkfjih@@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C(CCC1=O)C11OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-4-1-2-5(8)6(4)3-9-6/h1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YTKSUPILLHOKRF-UHFFFAOYSA-N