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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
45472
Molecular Scaffold
diVH@DAIe[inEjZjPdr@
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=C1N[C@@H](CC2)[C@@H]2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-7-4-2-5-1-3-6(5)8-7/h2,4-6H,1,3H2,(H,8,9)/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DNTWZENEHCHDOK-RITPCOANSA-N