Molecule

ID:37667

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃OS
Molecular Mass
205.66522
Exact Mass
205.00766057
Charge
0
InChI
InChI=1S/C6H8ClN3OS/c7-3-1-2-5(11)9-6-10-8-4-12-6/h4H,1-3H2,(H,9,10,11)
InChIKey
OVINGJRLYFGATF-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)Nc1nncs1
Isomeric Smiles
c1(scnn1)NC(=O)CCCCl
Calculated Properties
JChem
Acid pKa
10.345414
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.73326385
LogD (pH = 7.4)
0.7328024
Log P
0.73327005
Molar Refractivity
49.9331
Polarizability
17.836473
Polar Surface Area
54.88
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