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January 28, 2026
C7H13NO
Datos Químicos de C7H13NO
ID
116565
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](C1)O/C1=NCC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13NO/c1-3-6-5-7(9-6)8-4-2/h6H,3-5H2,1-2H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZFQXOFIIVSKYAY-LURJTMIESA-N