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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
113801
Molecular Scaffold
gGx@@eOQFuUTb@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
OC[C@H]1N[C@H]1C1(CC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c8-3-4-5(7-4)6(9)1-2-6/h4-5,7-9H,1-3H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NXRFYBCBPKZUNW-CRCLSJGQSA-N