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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
17097
Molecular Scaffold
gGq@@eLhzuUJbR@
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=CC1=C[C@H]2O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-3-4-1-5-2-6(4)8-5/h1,3,5-6H,2H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YTWPLOKFYXWZJY-PHDIDXHHSA-N