Molecule

ID:32665

General Information
Structure
MolImage
Molecular Formula
C₈H₉BClFO₃
Molecular Mass
218.4176632
Exact Mass
218.03173045
Charge
0
InChI
InChI=1S/C8H9BClFO3/c1-2-14-6-4-3-5(11)7(8(6)10)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey
OYOREJXDXHCMPQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1Cl)B(O)O)F
Isomeric Smiles
c1(c(c(ccc1F)OCC)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
7.7989607
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3849354
LogD (pH = 7.4)
2.2417436
Log P
2.3871
Molar Refractivity
46.8365
Polarizability
19.587955
Polar Surface Area
49.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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