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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
44044
Molecular Scaffold
diND@JADfV[BkjEnZjjjKHTj]@@
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=C1O[C@@]2(C3)[C@@]11N3[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO2/c8-4-5-1-3-6(5,9-4)2-7(3)5/h3,7H,1-2H2/t3-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WSSDILCUXLPHAI-ZXEDONINSA-N