Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
44302
Molecular Scaffold
diND@AADfVTj[fGaZjjj[HRjLn`h@
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@@H]2[C@H]3N4[C@@H]2[C@H]4[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO2/c8-6-1-2-4-5(9-6)3(1)7(2)4/h1-5,7H/t1-,2-,3-,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AXVTVHBZNFXWTN-DCTUXMIOSA-N