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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
121168
Molecular Scaffold
gGy@BDiyXvjj@@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
OCC[C@H]1OC[C@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c8-2-1-5-6(3-7-6)4-9-5/h5,7-8H,1-4H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SMHABCLUADUSCU-RITPCOANSA-N