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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
44017
Molecular Scaffold
diLD@@EIfWIjZnxVjjjjQDjcSh@
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(C1)[C@@H]2[C@@H]3[C@]11O[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-2-1-7-4-3(2)5(7)6(4)9-7/h3-6H,1H2/t3-,4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XDGMAZFOJVMIIU-BNWJMWRWSA-N