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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
49170
Molecular Scaffold
dnDH@@RYXjiffjSIT@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=CC1=C[C@@H](C2)[C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-3-5-1-4-2-6(4)7(5)9/h1,3-4,6H,2H2/t4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FBRCULYVQIVRMU-UJURSFKZSA-N