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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37839
Molecular Scaffold
diNH@LAJYgJbZnXZjjjjbHbeQhC~DcLP
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
C([C@@H]1[C@@H]23)[C@]22[C@H]1O[C@]3[N]C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-3-4-6-8-2-7(1,4)5(3)9-6/h3-6,8H,1-2H2/t3-,4+,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IIBPETDEWKDFBI-VOQCIKJUSA-N