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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
73758
Molecular Scaffold
gGq@@eJqFuSRdR@
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
CC(C[C@@H]1O[C@H]11)=C1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-4-2-6-7(9-6)5(4)3-8/h6-7H,2H2,1H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YEBMUHWFXRJZSL-RQJHMYQMSA-N