Molecule

ID:51460

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆BrClN₂
Molecular Mass
293.54644
Exact Mass
291.94028788
Charge
0
InChI
InChI=1S/C12H6BrClN2/c13-10-6-9(7-15)12(14)16-11(10)8-4-2-1-3-5-8/h1-6H
InChIKey
RFODHGDYXLVIQM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c(nc1Cl)c1ccccc1
Isomeric Smiles
n1c(c(C#N)cc(c1c1ccccc1)Br)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2377195
LogD (pH = 7.4)
4.2377195
Log P
4.2377195
Molar Refractivity
67.8758
Polarizability
26.883286
Polar Surface Area
36.68
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