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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
43402
Molecular Scaffold
gOq@@drm[ST@@
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](CCC=C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h2,4,6H,1,3H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
POYZNVAWIYMXPJ-LURJTMIESA-N