Molecule

ID:57678

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₄OS₂
Molecular Mass
300.78766
Exact Mass
299.99063061
Charge
0
InChI
InChI=1S/C10H9ClN4OS2/c11-6-1-3-7(4-2-6)13-8(16)5-17-10-15-14-9(12)18-10/h1-4H,5H2,(H2,12,14)(H,13,16)
InChIKey
FWIYWORLNGZARA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)CSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCC(=O)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
13.54072
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1210773
LogD (pH = 7.4)
2.1210787
Log P
2.121079
Molar Refractivity
77.1094
Polarizability
27.91225
Polar Surface Area
80.9
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