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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
45779
Molecular Scaffold
diVH@DAIeVinEjfj@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O=C1NC=CC2(CC2)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-6-5-7(1-2-7)3-4-8-6/h3-4H,1-2,5H2,(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CGLFQTNSRDGNLP-UHFFFAOYSA-N