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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
41771
Molecular Scaffold
diVH@LAJYVkfFfjf`h@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C1[C@H](C=CCO2)C2=NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-6-3-4-8-7(6)9-5-1/h1-2,6H,3-5H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IZECUGOTPVRTPE-LURJTMIESA-N