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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
10999
Molecular Scaffold
dnDH@@RYXjiffjcH@
Molecular Formula
C6H6O2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 14.2857142857143%
N: 0%
Weight
110.112
Programa de Cálculo
G16
SMILES
O[C@]1([C@H]2C1)C=CC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-5-1-2-6(8)3-4(5)6/h1-2,4,8H,3H2/t4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QKAGTIQFWUICGC-UJURSFKZSA-N