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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
43284
Molecular Scaffold
ditD@@kHheHRZfxVfjjSHr@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C1C=C[C@]23O[C@]12CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-5-1-2-6-3-4-7(5,6)9-6/h1-2H,3-4H2/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UTPIDDFNHOMGTR-RNFRBKRXSA-N