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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
17702
Molecular Scaffold
dnTH@@RfULJbZfjjjjaILQRd@
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@]12[C@@H]3[C@H]4O[C@@H]3[C@@H]1[C@H]24
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-6-1-2(6)5-3(6)4(1)8-5/h1-5,7H/t1-,2+,3+,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UGWNGAAYKHSEJW-HOZKJCLWSA-N