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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
43075
Molecular Scaffold
divD@DAdfYWJX^EjijlqUA`@
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=C1N2C=C[C@@H]3O[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO2/c8-6-5-4-3(9-5)1-2-7(4)6/h1-5H/t3-,4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CNKSGTKQGGRUAF-VAYJURFESA-N