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January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
45654
Molecular Scaffold
divD@D@TfVtj[nEjjjbrUFgHG|HVU`
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=C1N[CH][C@]2[C@H]1[C@@H]1O[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO2/c8-6-3-2(1-7-6)4-5(3)9-4/h1-5H,(H,7,8)/t2-,3-,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NMEVRPGHTBGFJJ-QMKXCQHVSA-N