Molecule

ID:32732

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BBrFO₃
Molecular Mass
324.9380432
Exact Mass
323.99686483
Charge
0
InChI
InChI=1S/C13H11BBrFO3/c15-10-6-11(16)13(14(17)18)12(7-10)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKey
GRLVPXMDOXTRPY-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(OCc2ccccc2)c(c(c1)F)B(O)O
Isomeric Smiles
c1(c(cc(cc1OCc1ccccc1)Br)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.8590097
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0931144
LogD (pH = 7.4)
3.9659326
Log P
4.095
Molar Refractivity
69.5185
Polarizability
28.167114
Polar Surface Area
49.69
Rotatable Bonds
4
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
暂无数据
点击上传数据
References
Bioactivity
Navigation