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January 28, 2026
C7H5NO
Datos Químicos de C7H5NO
ID
24768
Molecular Scaffold
diVH@DAIfUInEjeZ@@
Molecular Formula
C7H5NO
Elemental Composition %
C: 50%
H: 35.7142857142857%
O: 7.14285714285714%
N: 7.14285714285714%
Weight
119.123
Programa de Cálculo
G16
SMILES
O=C(C=C1)n2c1ccc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H5NO/c9-7-4-3-6-2-1-5-8(6)7/h1-5H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WIHNCEDCOWUMEP-UHFFFAOYSA-N