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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
69072
Molecular Scaffold
gGq@@eJqFuSP@
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(C=CC2)O[C@@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-6-3-2-4-7(6,5-8)9-6/h2-3H,4H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VSEDUOJMXRAVRX-RNFRBKRXSA-N