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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
55813
Molecular Scaffold
gJp@DjYdZjdED@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
CC(O[C@H]1[C@@H]2[C@H]1CC2)=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-4(8)9-7-5-2-3-6(5)7/h5-8H,2-3H2,1H3/t5-,6+,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DWOITQRGMVCGPU-ZMONIFLSSA-N