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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
37872
Molecular Scaffold
diLD@@EJYgJbZnXZjfjjbHbeQh@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
C1=C[C@@]23O[C@H]4[C@@H]2O[C@@H]1[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c1-2-7-4-3(1)8-6(7)5(4)9-7/h1-6H/t3-,4+,5+,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SZJVFIKNHNJUMU-XUVCUMPTSA-N