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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
121502
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
CCO/C=N/C[C@@H]1OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c1-2-8-5-7-3-6-4-9-6/h5-6H,2-4H2,1H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LMDJPYZZOZEQJT-ZCFIWIBFSA-N