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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
23616
Molecular Scaffold
dav@@@RYfJbZn[fjjjYIbIUFWP@
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
O/N=C1/[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c9-8-7-5-1-2(5)4-3(1)6(4)7/h1-6,9H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KDMFYURAEWAFNU-UHFFFAOYSA-N