Molecule

ID:55624

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆Cl₂N₂S
Molecular Mass
243.19704
Exact Mass
242.04112488
Charge
0
InChI
InChI=1S/C8H14N2S.2ClH/c1-6(2)9-5-8-10-4-7(3)11-8;;/h4,6,9H,5H2,1-3H3;2*1H
InChIKey
OOECJZPWCALEEK-UHFFFAOYSA-N
Canonic Smiles
CC(NCc1ncc(s1)C)C.Cl.Cl
Isomeric Smiles
n1c(sc(c1)C)CNC(C)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8214776
LogD (pH = 7.4)
0.9127309
Log P
1.6827977
Molar Refractivity
48.0651
Polarizability
18.752876
Polar Surface Area
24.92
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