Molecule

ID:55633

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆Cl₂N₂S
Molecular Mass
243.19704
Exact Mass
242.04112488
Charge
0
InChI
InChI=1S/C8H14N2S.2ClH/c1-7(2)5-9-6-8-10-3-4-11-8;;/h3-4,7,9H,5-6H2,1-2H3;2*1H
InChIKey
QLCFCSIBPRCYDL-UHFFFAOYSA-N
Canonic Smiles
CC(CNCc1nccs1)C.Cl.Cl
Isomeric Smiles
n1c(scc1)CNCC(C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1067611
LogD (pH = 7.4)
0.6192911
Log P
1.5078571
Molar Refractivity
47.5856
Polarizability
18.833073
Polar Surface Area
24.92
Rotatable Bonds
4
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