Molecule

ID:32710

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BBrFO₃
Molecular Mass
324.9380432
Exact Mass
323.99686483
Charge
0
InChI
InChI=1S/C13H11BBrFO3/c15-10-6-7-11(13(16)12(10)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKey
JAERYDUIJCJVFJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Br)ccc(c1F)OCc1ccccc1)O
Isomeric Smiles
c1(c(c(ccc1Br)OCc1ccccc1)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.8514576
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0930815
LogD (pH = 7.4)
3.9639919
Log P
4.095
Molar Refractivity
69.5185
Polarizability
28.165504
Polar Surface Area
49.69
Rotatable Bonds
4
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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