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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
95705
Molecular Scaffold
daFD@LCdigVzfj`@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
C[C@@H](CO1)OCCC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c1-5-4-9-6(7)2-3-8-5/h5,7H,2-4H2,1H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KBLMVKNTYSLDFX-YFKPBYRVSA-N