Molecule

ID:86402

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NS
Molecular Mass
234.14546
Exact Mass
232.98327565
Charge
0
InChI
InChI=1S/C9H8ClNS.ClH/c10-7-1-2-9-8(3-7)6(4-11)5-12-9;/h1-3,5H,4,11H2;1H
InChIKey
OZUMDTLZDCOKEM-UHFFFAOYSA-N
Canonic Smiles
NCc1csc2c1cc(Cl)cc2.Cl
Isomeric Smiles
s1cc(c2c1ccc(c2)Cl)CN.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.39209646
LogD (pH = 7.4)
0.6612997
Log P
2.5790837
Molar Refractivity
52.6763
Polarizability
21.720745
Polar Surface Area
26.02
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