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January 28, 2026
C6H11NO
Datos Químicos de C6H11NO
ID
13789
Molecular Scaffold
eO@Hyj@
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
CC[C@@H](C1)[C@@H]1C(N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO/c1-2-4-3-5(4)6(7)8/h4-5H,2-3H2,1H3,(H2,7,8)/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VZOQNXFIGBRGDD-RFZPGFLSSA-N