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January 28, 2026
C6H11NO
Datos Químicos de C6H11NO
ID
18525
Molecular Scaffold
gJx@@eSLcUTaI@@
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
CCO[C@@H]1[C@H](C2)N2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12NO/c1-2-8-6-4-7-3-5(6)7/h5-7H,2-4H2,1H3/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QIIXFFDMWQMPMJ-WDSKDSINSA-N