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January 28, 2026
C6H9NO
Datos Químicos de C6H9NO
ID
20304
Molecular Scaffold
daVH@BAJ^VDJfzjjjJEbJT`@
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
C1O[C@H]1[C@@H]1N2[C@@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO/c1-2-7-4(1)6(7)5-3-8-5/h4-7H,1-3H2/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WQOCJXPCJNPXFJ-HCWXCVPCSA-N