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January 28, 2026
C8H6O
Datos Químicos de C8H6O
ID
43240
Molecular Scaffold
diLH@@RYeRZnX^EjjjidaRhryB`_pfXv@
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([CH]1)[C@H]2[C@H]3[C@]1[C@H]1[C@@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7O/c9-3-1-2-4-6(3)8-5(2)7(4)8/h1-2,4-8H/t2-,4+,5-,6+,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QLOJTDCFEKQCPA-KXGOCQLYSA-N