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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
67697
Molecular Scaffold
daTD@@yIf_BIfyjjjqEdZ@@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O[C@@]([C@H]12)([C@H]2OC2)[C@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-4-2-1-9-5-3(4)6(2,5)8/h2-3,5,8H,1H2/t2-,3+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NQAYAHRIIGJCCR-PUZYILPLSA-N