Molecule

ID:18431

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrClFN
Molecular Mass
224.4580632
Exact Mass
222.91996703
Charge
0
InChI
InChI=1S/C6H4BrClFN/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
InChIKey
WYXZIQDHENNEPU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1F)Cl)Br
Isomeric Smiles
c1c(c(c(c(c1)N)F)Cl)Br
Calculated Properties
JChem
Acid pKa
18.25989
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.659789
LogD (pH = 7.4)
2.6598186
Log P
2.6598191
Molar Refractivity
43.4024
Polarizability
16.165415
Polar Surface Area
26.02
Rotatable Bonds
0
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