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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
48746
Molecular Scaffold
dnDH@@RYXjiffjbd@
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@](C1)([C@@H]1C=C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-4-7-3-5(7)1-2-6(7)9/h1-2,4-5H,3H2/t5-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LNXFHABFEXLKNS-IYSWYEEDSA-N