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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
19366
Molecular Scaffold
dfF@@@ReXSBJjjjrDdJ@@
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
CO[C@@]12[C@@H]3N[C@@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-8-6-2-3(6)4-5(6)7-4/h3-5,7H,2H2,1H3/t3-,4+,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SJTVVIGGWIIWBQ-SLPGGIOYSA-N