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January 28, 2026
C6H5NO
Datos Químicos de C6H5NO
ID
4644
Molecular Scaffold
gKQ@@eKcRp@
Molecular Formula
C6H5NO
Elemental Composition %
C: 46.1538461538462%
H: 38.4615384615385%
O: 7.69230769230769%
N: 7.69230769230769%
Weight
107.112
Programa de Cálculo
G16
SMILES
Cc1cc(C#N)co1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO/c1-5-2-6(3-7)4-8-5/h2,4H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJTOHQRHILRDAR-UHFFFAOYSA-N