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January 28, 2026
C6H11NO
Datos Químicos de C6H11NO
ID
16769
Molecular Scaffold
gGx@@eRsFuURBb@
Molecular Formula
C6H11NO
Elemental Composition %
C: 31.5789473684211%
H: 57.8947368421053%
O: 5.26315789473684%
N: 5.26315789473684%
Weight
113.159
Programa de Cálculo
G16
SMILES
CO[C@@H]1CN(C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12NO/c1-8-6-2-5-3-7(5)4-6/h5-7H,2-4H2,1H3/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XMOKPDJBWRCYGK-WDSKDSINSA-N