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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
78913
Molecular Scaffold
davH@FAJYULJjynjjjihRSDTi]@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CN1[C@@H]2[C@H]3O[C@@H]2[C@H]2[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-8-4-2-3(4)7-5(8)6(2)9-7/h2-7H,1H3/t2-,3-,4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HEZNLPIJXIRQMJ-FQGZZYRYSA-N