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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
66247
Molecular Scaffold
dafD@FCDiglinjjj`d@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
CC1([C@@H]2NC2)OCCO1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c1-6(5-4-7-5)8-2-3-9-6/h5,7H,2-4H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DWYSZDHZRFFTAI-RXMQYKEDSA-N