Molecule

ID:65874

General Information
Structure
Molecular Formula
C₈H₂BrClN₂S
Molecular Mass
273.53688
Exact Mass
271.88105875
Charge
0
InChI
InChI=1S/C8H2BrClN2S/c9-6-1-5-7(13-6)4(2-11)3-12-8(5)10/h1,3H
InChIKey
KKLKBFNWWLKRCD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c2c1sc(c2)Br)Cl
Isomeric Smiles
c12c(c(ncc1C#N)Cl)cc(s2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2466648
LogD (pH = 7.4)
3.2466648
Log P
3.2466648
Molar Refractivity
55.6116
Polarizability
22.317661
Polar Surface Area
36.68
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