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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
93749
Molecular Scaffold
gKQ@@eKcUH@
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]1OCC(C)=C1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-5-4-9-6(2)7(5)3-8/h6H,4H2,1-2H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZGIWFGCCDNZSOU-ZCFIWIBFSA-N