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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
77544
Molecular Scaffold
gJp@DjTZj`@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C[C@H]([C@](C1)(C2)C#N)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-5-6(4-8)2-7(5,9)3-6/h5,9H,2-3H2,1H3/t5-,6?,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LQQQAYCRIMXBSH-GRQBKTHUSA-N