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January 28, 2026
C6H5NO
Datos Químicos de C6H5NO
ID
16721
Molecular Scaffold
gGq@@eJqFuSRdR@
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#CC1=C[C@H]2O[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5NO/c7-3-4-1-5-6(2-4)8-5/h1,5-6H,2H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZVGHVKYJZOCPJG-NTSWFWBYSA-N