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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
8507
Molecular Scaffold
dfFH@JAJ[SDHjjjiLaH@
Molecular Formula
C6H9NO
Elemental Composition %
C: 35.2941176470588%
H: 52.9411764705882%
O: 5.88235294117647%
N: 5.88235294117647%
Weight
111.143
Programa de Cálculo
G16
SMILES
C[C@]12O[C@]3(C)[C@H]1N[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-5-3-6(2,8-5)4(5)7-3/h3-4,7H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KLLFGSHVORHKES-UHFFFAOYSA-N