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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
35843
Molecular Scaffold
gOq@@eJm]Tl@@
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
N#C[C@H]1OCC=CC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-6-7-4-2-1-3-5-9-7/h1-4,7H,5H2/t7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XDNDTGQWASXOJA-ZETCQYMHSA-N