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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
40475
Molecular Scaffold
diNH@JAJ[nSDHfxZjjjbbHlQH@
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@@]12[C@H]3O[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-8(1)7-3-4-5(7)9-6(4)7/h4-6H,1-3H2/t4-,5-,6+,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HBRULMPXXHMLLL-NLBFYYNUSA-N