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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
19565
Molecular Scaffold
daTD@@YJYyBrfzjjfrHdI@@
Molecular Formula
C6H6O2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 14.2857142857143%
N: 0%
Weight
110.112
Programa de Cálculo
G16
SMILES
C1O[C@@]11[C@@H]2O[C@H]1C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c1-2-5-6(3-7-6)4(1)8-5/h1-2,4-5H,3H2/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VJBSQFZDFUYIFS-WHFBIAKZSA-N