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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
49404
Molecular Scaffold
dnV@@@Rf[BrbZfjjjfbHlQRdt@
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=CN1[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/c9-1-8-6-2-3(6)5-4(2)7(5)8/h1-7H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VAKSETUCMMMLCD-UHFFFAOYSA-N