Molecule

ID:32792

General Information
Structure
MolImage
Molecular Formula
C₆H₅BClFO₂
Molecular Mass
174.3651032
Exact Mass
174.0055157
Charge
0
InChI
InChI=1S/C6H5BClFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
InChIKey
XYQDHVBKUNNLGZ-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Cl)cc(c1)B(O)O
Isomeric Smiles
c1(cc(cc(c1)F)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.489942
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.296858
LogD (pH = 7.4)
2.263533
Log P
2.2973
Molar Refractivity
35.6247
Polarizability
15.1833935
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
暂无数据
点击上传数据
References
Bioactivity
Navigation