Molecule
ID:84194
General Information
Molecular Formula
C₁₁H₉BrN₂OS
Molecular Mass
297.17096
Exact Mass
295.96189592
Charge
0
InChI
InChI=1S/C11H9BrN2OS/c12-9(8-4-2-1-3-5-8)10(15)14-11-13-6-7-16-11/h1-7,9H,(H,13,14,15)
InChIKey
MXBOPGZEUZNGOZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Br)Nc1nccs1
Isomeric Smiles
N(c1nccs1)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
10.5733
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.213263
LogD (pH = 7.4)
3.2129908
Log P
3.2132676
Molar Refractivity
67.6973
Polarizability
25.378616
Polar Surface Area
41.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...