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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
9488
Molecular Scaffold
gBQ@@eJuT@@
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@@H]1[C@@](C)(C#N)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-5-3-8-6(5,2)4-7/h5H,3H2,1-2H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FJXAPNLLXMTGSV-PHDIDXHHSA-N