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January 28, 2026
C7H6O
Datos Químicos de C7H6O
ID
133813
Molecular Scaffold
gKP@DiVj@_pefSTt
Molecular Formula
C7H6O
Elemental Composition %
C: 50%
H: 42.8571428571429%
O: 7.14285714285714%
N: 0%
Weight
106.124
Programa de Cálculo
G16
SMILES
O=C[CH]C1=C[C]C[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O/c8-6-5-7-3-1-2-4-7/h3-6H,1H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SBTCOXSNTSECQL-UHFFFAOYSA-N