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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
70237
Molecular Scaffold
gGq@@eJqFuSTR@
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@@]12O[C@H]2CC(C#N)=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-7-3-5(4-8)2-6(7)9-7/h3,6H,2H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YMEXBPJQUHKRQE-RNFRBKRXSA-N