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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
43333
Molecular Scaffold
diVH@AAIeU[nEiZjQet@
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
O=C1C=C[C@H]2N[C@H]2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c9-5-1-3-6-7(8-6)4-2-5/h1-4,6-8H/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKYMRXONMPELAB-BQBZGAKWSA-N