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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
42680
Molecular Scaffold
divD@F@lbbbaij{aZZjhlUQet@
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
O=C([C@@H]1N2[C@H]3[C@H]1C2)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO2/c8-5-3-2-1-7(3)4(2)6(5)9/h2-4,7H,1H2/t2-,3+,4-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZWWWIGZRPYSMFC-YFUJLLDVSA-N