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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37494
Molecular Scaffold
diNH@LAJYorbZnxZZjjjREJcKd@
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
C1[C@@H]2[C@H]3OC4=N[C@H]3[C@H]1[C@@H]24
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-2-4-3(1)6-5(2)8-7(4)9-6/h2-6H,1H2/t2-,3-,4+,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZHKJQMUWVUNXSP-RWOPYEJCSA-N