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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
66870
Molecular Scaffold
davH@LAJYUBijynjjjjhRHiTY@aHsD@
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@]12[C@H]3[C@@]4O[C@H]3[C@H]2[C@H]1[N]4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-1-3-2(6)5(9-3)7-4(1)6/h1-5,7-8H/t1-,2-,3+,4+,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LBVACAPRRSERIU-VTJCEZEHSA-N