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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
44020
Molecular Scaffold
diLD@@QIeeJbYaxVjjjjrDjcHT@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C1O[C@@]23[C@@H]4[C@H]1[C@H]2[C@@H]4C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-6-3-4-2-1-7(4,9-6)5(2)3/h2-5H,1H2/t2-,3+,4-,5-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KUHINGFWCJNYTI-BGQSDYCZSA-N