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January 28, 2026
C8H6O
Datos Químicos de C8H6O
ID
133839
Molecular Scaffold
dal@@DjfXqJrbXn[jjjjk`dQEbiLn`@
Molecular Formula
C8H6O
Elemental Composition %
C: 53.3333333333333%
H: 40%
O: 6.66666666666667%
N: 0%
Weight
118.135
Programa de Cálculo
G16
SMILES
O[C@]12[C@]34[C@@]56[C@@H]4[C@H]6[C@@H]3[C@@H]2[C@@H]15
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H6O/c9-8-3-1-2-4-6(2,5(3)8)7(1,4)8/h1-5,9H/t1-,2-,3-,4+,5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJBFKEBQRXKBJO-KCPVYUFQSA-N