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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
46065
Molecular Scaffold
diVD@N@dfWXjxVjjiJSH@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
O=C(C1)CO[C@@H]1[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c8-4-1-6(9-3-4)5-2-7-5/h5-7H,1-3H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AHUAIBLAFFDBTG-PHDIDXHHSA-N