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January 28, 2026
C6H13NO2
Datos Químicos de C6H13NO2
ID
60468
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C6H13NO2
Elemental Composition %
C: 27.2727272727273%
H: 59.0909090909091%
O: 9.09090909090909%
N: 4.54545454545455%
Weight
131.174
Programa de Cálculo
G16
SMILES
C[C@H](COC[C@@H]1NC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H13NO2/c1-5(8)3-9-4-6-2-7-6/h5-8H,2-4H2,1H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CKGUDGBNHJIASN-PHDIDXHHSA-N