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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
7704
Molecular Scaffold
daDD@@yIeVfZZX@@
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(CC=C1)CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-2H,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JVXNCJLLOUQYBF-UHFFFAOYSA-N