Molecule

ID:43072

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrClNO
Molecular Mass
246.4884
Exact Mass
244.92430347
Charge
0
InChI
InChI=1S/C8H5BrClNO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
InChIKey
ZIYJCXGUCZBOTC-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccc(cc1Cl)Br
Isomeric Smiles
c1cc(c(cc1Br)Cl)OCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.724304
LogD (pH = 7.4)
2.724304
Log P
2.724304
Molar Refractivity
50.0127
Polarizability
19.389376
Polar Surface Area
33.02
Rotatable Bonds
2
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