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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
67122
Molecular Scaffold
daTH@@RYgJbYnZjjlRUFPOxSL[@
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@]1([C@H]2[C@@H]1C1)[C@@]1[CH]C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7O2/c8-5-2-3-1-4-6(5)7(3,4)9/h2-4,6,9H,1H2/t3-,4-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JKUGVOXAZQYLAX-ZCBVHYEASA-N