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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
24206
Molecular Scaffold
ditD@@yJYVrfyaifjiBSP@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
C1[C@H]2O[C@@H]1c1c2occ1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c1-2-8-7-4(1)5-3-6(7)9-5/h1-2,5-6H,3H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JQHQGXPDEQPIIC-NTSWFWBYSA-N