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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
41444
Molecular Scaffold
diNH@NAJZVqbXnhZjjjbaXbcP@
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)[C@@]23N[C@H]4[C@]12OC[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-7-5-4(3-9-7)6(1,7)8-5/h4-5,8H,1-3H2/t4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZSQMWPNNNYQHEU-JWXFUTCRSA-N