Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
45475
Molecular Scaffold
diTL@@PTfUnfxVijiBSH@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C(C=C1)O[C@@H]2[C@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-6-2-1-4-5(9-6)3-8-4/h1-2,4-5H,3H2/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MQWAAJOIZBBFFH-UHNVWZDZSA-N