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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
37542
Molecular Scaffold
diND@L@Ti[oBij{aijjjiDRjLn`@
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
C1=N[C@]2([C@H]3O[C@@H]2[C@@H]32)[C@H]2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO2/c1-7-6-3(8-1)2-4(6)9-5(2)6/h1-5H/t2-,3-,4+,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YSMPUEZRKZBTQV-YJRYQGEOSA-N