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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
45787
Molecular Scaffold
diVH@NAIeVinEjfjbh@
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=C(C1)CC=C[C@@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-6-2-1-3-7(4-6)5-8-7/h1,3,8H,2,4-5H2/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RBSXFTMAEXPJTL-SSDOTTSWSA-N