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January 28, 2026
C6H5NO
Datos Químicos de C6H5NO
ID
17152
Molecular Scaffold
dfDH@@RftqBJjjjrHbI@@
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
N#C[C@@]12[C@H]3O[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO/c7-2-6-1-3-4(6)8-5(3)6/h3-5H,1H2/t3-,4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PSLRQUQKLYNKTC-MOOBDJKMSA-N