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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
48901
Molecular Scaffold
dnfH@BAIf|KJifjjlQYBP@
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[C@@]1(C2)[C@@H]3N2[C@H]1C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO2/c8-2-6-1-7-4(6)3(9)5(6)7/h2,4-5,7H,1H2/t4-,5+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QWLYJVVBRJIWFY-FMCRUOTFSA-N