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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
44897
Molecular Scaffold
dnDD@@IIfRZfZjiDcH@
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
N#C[C@@H]1[C@@H]2O[C@H]1CC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO2/c7-2-3-5-1-4(8)6(3)9-5/h3,5-6H,1H2/t3-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FTAHWFNWDDUJGA-PYWDMBMJSA-N