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January 28, 2026
C7H11NO
Datos Químicos de C7H11NO
ID
119296
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C7H11NO
Elemental Composition %
C: 35%
H: 55%
O: 5%
N: 5%
Weight
125.17
Programa de Cálculo
G16
SMILES
COCC1(CCC1)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-9-6-7(5-8)3-2-4-7/h2-4,6H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KNFQUIAEHPLNEH-UHFFFAOYSA-N