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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
44034
Molecular Scaffold
diLD@@yIfnpjzaXVjjjbREJPp@
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@@]23[C@@]11O[C@@H]2[C@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-4-2-7-3-1-6(4,7)5(3)9-7/h3,5H,1-2H2/t3-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XLTAADKAJLJQAH-QMTIVRBISA-N