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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
40593
Molecular Scaffold
diNH@FAJ[vSDHjxZjjjjbHlaJh@
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)N1[C@H]1[C@H]2[C@@H]3O[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-8(1)5-3-6-4(5)7(3)9-6/h3-7H,1-2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FIIFLNVWXGPRLM-UHFFFAOYSA-N