Molecule

ID:32715

General Information
Structure
MolImage
Molecular Formula
C₆H₅BBrFO₂
Molecular Mass
218.8161032
Exact Mass
217.95500002
Charge
0
InChI
InChI=1S/C6H5BBrFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
InChIKey
QCLOSORNRRMFIA-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1F)Br)O
Isomeric Smiles
c1(c(c(ccc1)Br)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.122366
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5700707
LogD (pH = 7.4)
2.496082
Log P
2.5711
Molar Refractivity
38.4427
Polarizability
16.255573
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation