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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
37164
Molecular Scaffold
dilD@@yJZ~SDHfX^FjjjjzDdqEJSHX@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O([C@@H]12)[C@H]2[C@@]23O[C@H]4[C@@H]2[C@@H]1[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-4-1-2-5-3(1)7(2,9-5)6(4)8/h1-6H/t1-,2-,3-,4-,5+,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RZKYCEOYDDOBCC-GOZMKSOESA-N