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January 28, 2026
C6H11NO2
Datos Químicos de C6H11NO2
ID
96470
Molecular Scaffold
dafH@NAJUVf[jjjdjL`@
Molecular Formula
C6H11NO2
Elemental Composition %
C: 30%
H: 55%
O: 10%
N: 5%
Weight
129.158
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@@H]2N[C@@H]2CCOC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11NO2/c8-5-3-9-2-1-4-6(5)7-4/h4-8H,1-3H2/t4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FNBRSUMFCQFKFL-SRQIZXRXSA-N