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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
44029
Molecular Scaffold
diLD@@IIfmrjynXVjjjbRTfgP@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C1[C@@]2([C@@H]3C4)O[C@H]3[C@@]24C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-4-2-6-1-3-5(6)9-7(3,4)6/h3,5H,1-2H2/t3-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VFEMQVYVDUEARD-SHUUEZRQSA-N