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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
39521
Molecular Scaffold
divH@NAJUgJj{ajjjhlaJirABYcX
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([CH]1)N2[C@H]3[C@@]1COC[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-2-8-6-4-9-3-5(1)7(6)8/h1,5-8H,2-4H2/t5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HYYICKRJIGLWHK-ACZMJKKPSA-N