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January 28, 2026
C7H5NO
Datos Químicos de C7H5NO
ID
43317
Molecular Scaffold
dnDH@@RYXjiffjbh@
Molecular Formula
C7H5NO
Elemental Composition %
C: 50%
H: 35.7142857142857%
O: 7.14285714285714%
N: 7.14285714285714%
Weight
119.123
Programa de Cálculo
G16
SMILES
N#C[C@@](C1)([C@H]1C=C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H5NO/c8-4-7-3-5(7)1-2-6(7)9/h1-2,5H,3H2/t5-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VILFYTHXABLUND-FSPLSTOPSA-N