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January 28, 2026
C6H9NO2
Datos Químicos de C6H9NO2
ID
52248
Molecular Scaffold
gJx@@eSLcUTaI@@
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=CCO[C@@H]1[C@H](C2)N2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10NO2/c8-1-2-9-6-4-7-3-5(6)7/h1,5-7H,2-4H2/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NILUDXHDNDTYTO-WDSKDSINSA-N