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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
18922
Molecular Scaffold
daTD@@IIfXfijyjjjIIbjL`@
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=C1[C@H]2O[C@H]3[C@@H]1C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-4-2-1-3-5(2)8-6(3)4/h2-3,5-6H,1H2/t2-,3-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPBVBOKQVLPEMK-DKRDYVQOSA-N