Molecule

ID:77945

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNS
Molecular Mass
239.76426
Exact Mass
239.05354813
Charge
0
InChI
InChI=1S/C12H13NS.ClH/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12;/h1-7H,8-9,13H2;1H
InChIKey
BRDMSBXGZSSVJT-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)Cc1cccs1.Cl
Isomeric Smiles
Cl.s1c(ccc1)Cc1ccc(cc1)CN
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.11382298
LogD (pH = 7.4)
1.036948
Log P
3.1036897
Molar Refractivity
61.3125
Polarizability
23.715036
Polar Surface Area
26.02
Rotatable Bonds
3
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