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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
74209
Molecular Scaffold
daDH@@RYU[ffi@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
NC(C=CCC1)=CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c8-6-3-1-2-4-7(9)5-6/h1,3,5H,2,4,8H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TZHBVJMYQHTGCU-UHFFFAOYSA-N