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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
47722
Molecular Scaffold
diVH@BAIfgInEjjjaH@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
O=C(CCCC1)[C@@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c9-6-3-1-2-4-7(6)5-8-7/h8H,1-5H2/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DSLAUDJBCZQBSO-SSDOTTSWSA-N