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January 28, 2026
C7H6O
Datos Químicos de C7H6O
ID
19102
Molecular Scaffold
datH@@RYepjZn[fjjjYEdIUFWP@
Molecular Formula
C7H6O
Elemental Composition %
C: 50%
H: 42.8571428571429%
O: 7.14285714285714%
N: 0%
Weight
106.124
Programa de Cálculo
G16
SMILES
O=C1[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O/c8-7-5-2-1-3(2)6(7)4(1)5/h1-6H/t1-,2+,3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XFOLANQWUNRDBD-PQRKRRIQSA-N