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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
110262
Molecular Scaffold
gJx@@eLlcUTiD`@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
CCN([C@H]1[C@H]2O)[C@H]2[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c1-2-7-3-5(8)4(7)6(3)9/h3-6,8-9H,2H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KSMUTWDYULRSEP-UHFFFAOYSA-N