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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
20100
Molecular Scaffold
daVH@FAJZyBJfzjjjrEbI@@
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
C1[C@]2([C@@H]3NC3)OC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO/c1-4-3-8-6(1,4)5-2-7-5/h4-5,7H,1-3H2/t4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IQMVPTLLTBCTEV-JKUQZMGJSA-N