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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
43246
Molecular Scaffold
ditD@@IIfWij{aZjjhdUQetABYcX
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C1[C@@H]2O[C@H](C3)[C@@H]2[C@@]3[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7O2/c8-4-1-3-2-5-6(3)7(4)9-5/h1,3,5-7H,2H2/t3-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DHFNLTZKCUFVLX-UMWONPOSSA-N