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January 28, 2026
C6H5NO
Datos Químicos de C6H5NO
ID
19026
Molecular Scaffold
daVH@DAIfjIfyjjjpeTY@aLql@
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
O=C1N([C@@H]2C3)[C@H]2[C@@]3[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6NO/c8-5-2-3-1-4-6(3)7(4)5/h2-4,6H,1H2/t3-,4+,6+,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JLUAVYPZOGHOLK-FHWLKZGISA-N