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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
48474
Molecular Scaffold
gKQ@@eKcUH@
Molecular Formula
C6H5NO2
Elemental Composition %
C: 42.8571428571429%
H: 35.7142857142857%
O: 14.2857142857143%
N: 7.14285714285714%
Weight
123.111
Programa de Cálculo
G16
SMILES
N#C[C@]1(C=O)OCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO2/c7-4-6(5-8)2-1-3-9-6/h1-2,5H,3H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PKCRJLYPPGHVBX-ZCFIWIBFSA-N