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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
84975
Molecular Scaffold
gFq@@drfmM@@
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@@H](CC1=O)C=C1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-5-2-6(4-8)7(9)3-5/h2,5H,3H2,1H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GAPZCYMJBJQYAE-YFKPBYRVSA-N