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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
36775
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
N#CCCC[C@@H]1OCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c8-5-2-1-3-7-4-6-9-7/h7H,1-4,6H2/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SOSZYBMZSVEYKR-ZETCQYMHSA-N