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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
64513
Molecular Scaffold
daVH@FAJ[yBpfzjjjrHRi@@
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@]1([C@@H]2NC2)[C@@H]2OC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c8-6(4-1-7-4)3-2-9-5(3)6/h3-5,7-8H,1-2H2/t3-,4+,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WTQIFJNATQSPPL-SLPGGIOYSA-N