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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
71065
Molecular Scaffold
dnfH@LAJYTHjijjjdbU@_pdYb@
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[C@]12[C@]3(C)O[C@]1[N]C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11NO/c1-6-4-3-8-5(6)9-7(4,6)2/h4-5,8H,3H2,1-2H3/t4-,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RDMIVWFACFVSPT-VWDOSNQTSA-N