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January 28, 2026
C6H11NO
Datos Químicos de C6H11NO
ID
12020
Molecular Scaffold
gGy@BDizHvjjTVP@
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
CC1(C)N[C@H]1[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO/c1-6(2)5(7-6)4-3-8-4/h4-5,7H,3H2,1-2H3/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BHCBERLXSHZWLR-WHFBIAKZSA-N