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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
45648
Molecular Scaffold
ditD@@EIfUIj{aZjjhdaRirABEcX
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(C[CH]1)[C@H]2[C@@]1[C@H]1O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7O2/c8-4-2-1-3-5(4)7-6(3)9-7/h1,3,5-7H,2H2/t3-,5+,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DWSWMSAOYBIYRV-UISOVIGQSA-N