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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
41129
Molecular Scaffold
diNH@FAJZySDJfxZjjjRaILaP@
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
C1N[C@@]23C=C[C@H]4[C@]12O[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-2-6-5-4(1)7(6,9-5)3-8-6/h1-2,4-5,8H,3H2/t4-,5+,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GOGABDCUVKZXGW-WNJXEPBRSA-N