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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
24426
Molecular Scaffold
diVH@LAJYWJnFiZj@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C(C1)CNc2c1cco2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-6-3-5-9-7(6)8-4-1/h3,5,8H,1-2,4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MBRNXHLCGPIRTH-UHFFFAOYSA-N