Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H5NO2
Datos Químicos de C6H5NO2
ID
66603
Molecular Scaffold
davH@JAJYWJIjynjjjjhfPiRY@bDSTI@
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]11)N3[C@@H]1[C@@H]2O[C]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO2/c8-6-2-3(6)5-4(2)7(6)1-9-5/h2-5,7-8H/t2-,3-,4+,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GXDZVLGAONLEJP-YJRYQGEOSA-N