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January 28, 2026
C7H13NO
Datos Químicos de C7H13NO
ID
112264
Molecular Scaffold
gKY@LDidZZ@@
Molecular Formula
C7H13NO
Elemental Composition %
C: 31.8181818181818%
H: 59.0909090909091%
O: 4.54545454545455%
N: 4.54545454545455%
Weight
127.186
Programa de Cálculo
G16
SMILES
CC[C@@H]([C@@H](CC)O1)C1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13NO/c1-3-5-6(4-2)9-7(5)8/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KUDDQYSNZOHDER-RITPCOANSA-N