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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
38880
Molecular Scaffold
divD@NCDif{JhVzjjjbaIBeP@
Molecular Formula
C6H9NO2
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 11.1111111111111%
N: 5.55555555555556%
Weight
127.142
Programa de Cálculo
G16
SMILES
C1[C@@H]2O[C@H]3O[C@@H]2CN[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-3-6-8-4(1)5(9-6)2-7-3/h3-7H,1-2H2/t3-,4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MQDLYPCRASJPOR-AZGQCCRYSA-N