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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
44404
Molecular Scaffold
ditD@@IIfmqf{aZjfkDcKd@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C(C[C@@H]12)[C@@]11O[C@H]2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-6-3-4-5-1-2-7(4,6)9-5/h1-2,4-5H,3H2/t4-,5+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QZAVEAPXFWAJCN-JCGDXUMPSA-N