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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
19699
Molecular Scaffold
dfF@@@RidKJJjjjHEDJT`@
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
OC[C@@H]1N2[C@H]3[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO/c8-2-4-5-3-1-7(4)6(3)5/h3-8H,1-2H2/t3-,4+,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QWCFYPVDFPXLNQ-DPYQTVNSSA-N