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January 28, 2026
C8H6O
Datos Químicos de C8H6O
ID
24474
Molecular Scaffold
diTH@@Re[RkaiZV`@
Molecular Formula
C8H6O
Elemental Composition %
C: 53.3333333333333%
H: 40%
O: 6.66666666666667%
N: 0%
Weight
118.135
Programa de Cálculo
G16
SMILES
C1=CC2=COC=CC2=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H6O/c1-2-7-4-5-9-6-8(7)3-1/h1-6H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UBKHHFOBCZFFKL-UHFFFAOYSA-N