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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
66548
Molecular Scaffold
datH@@RYepjZn[fjjjiEdILn`@
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]3[C@@H]4[C@@H]12)[C@@H]4C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-6-2-1-3-4(2)7(3,9)5(1)6/h1-5,9H/t1-,2-,3-,4+,5+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IGCBMFRITPIOSR-BSPNALSFSA-N