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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
121096
Molecular Scaffold
gKY@LDiZZ@@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
CC1=N[C@@H](COC)CO1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c1-5-7-6(3-8-2)4-9-5/h6H,3-4H2,1-2H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UJRLHLYQBHCHII-ZCFIWIBFSA-N