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January 28, 2026
C6H4O3
Datos Químicos de C6H4O3
ID
43330
Molecular Scaffold
diTL@@KdfYyaxVfZiJPp@
Molecular Formula
C6H4O3
Elemental Composition %
C: 46.1538461538462%
H: 30.7692307692308%
O: 23.0769230769231%
N: 0%
Weight
124.095
Programa de Cálculo
G16
SMILES
O=C([C@@H]1O[C@@H]1C=C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H4O3/c7-3-1-2-4-6(9-4)5(3)8/h1-2,4,6H/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CERYERNWDANJKP-INEUFUBQSA-N