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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
66758
Molecular Scaffold
davH@BAIfWJIjynZjjjdaRdry@@
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@@]1([C@H]2[C@@H]3N4[C@@H]1[C@@H]24)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO2/c8-5-3-1-2-4(7(2)3)6(1,5)9/h1-4,7,9H/t1-,2+,3+,4+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BYFRWUZQZNVCOB-ODNOERHMSA-N