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January 28, 2026
C7H4O2
Datos Químicos de C7H4O2
ID
24766
Molecular Scaffold
diTD@@IIfUinEjVi@@
Molecular Formula
C7H4O2
Elemental Composition %
C: 53.8461538461539%
H: 30.7692307692308%
O: 15.3846153846154%
N: 0%
Weight
120.107
Programa de Cálculo
G16
SMILES
O=C1c(occ2)c2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H4O2/c8-6-2-1-5-3-4-9-7(5)6/h1-4H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JLPQEHFXJYCVBY-UHFFFAOYSA-N