Molecule

ID:87664

General Information
Structure
MolImage
Molecular Formula
C₆H₄BCl₃O₂
Molecular Mass
225.26476
Exact Mass
223.93699281
Charge
0
InChI
InChI=1S/C6H4BCl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
InChIKey
JWWBOINZBOIAHR-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Cl)cc(cc1Cl)Cl)O
Isomeric Smiles
B(c1c(cc(cc1Cl)Cl)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.066912
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1926308
LogD (pH = 7.4)
3.109477
Log P
3.1938
Molar Refractivity
45.0179
Polarizability
19.333218
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