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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
54337
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CC(C1(CCC1)C#N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-6(9)7(5-8)3-2-4-7/h2-4H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SAFDHKQOQGFNTL-UHFFFAOYSA-N