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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
42596
Molecular Scaffold
diND@F@dfYlnifGaZjjjYEbjLn`p@
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=C1[C@@H]2O[C@@H]3[C@H]1N1[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO2/c8-4-3-5-1-2(7(1)3)6(4)9-5/h1-3,5-7H/t1-,2-,3+,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KNNUKVUAKRYYCP-QJHUGSARSA-N