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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
70040
Molecular Scaffold
gGq@@eJqFuSTd@
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@@]1(C2)O[C@@H]1C=C2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-7-3-5(4-8)2-6(7)9-7/h2,6H,3H2,1H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WXVBBBIPULEWQQ-BQBZGAKWSA-N