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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
17422
Molecular Scaffold
dndD@@IIfhfifjjlrTfP@
Molecular Formula
C6H6O2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 14.2857142857143%
N: 0%
Weight
110.112
Programa de Cálculo
G16
SMILES
C[C@@]1([C@H]23)O[C@H]2[C@H]3C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c1-6-3-2(5(6)7)4(3)8-6/h2-4H,1H3/t2-,3-,4+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NWJVRTMIZOZUSX-DFWBMZDPSA-N