Molecule

ID:86783

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₅S₂
Molecular Mass
335.835
Exact Mass
335.00661503
Charge
0
InChI
InChI=1S/C13H10ClN5S2/c1-20-12-15-9(14)7-10(16-12)21-13-17-11(18-19-13)8-5-3-2-4-6-8/h2-7H,1H3,(H,17,18,19)
InChIKey
KNGQKYKYIXAKFA-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(cc(n1)Cl)Sc1nnc([nH]1)c1ccccc1
Isomeric Smiles
[nH]1c(nnc1c1ccccc1)Sc1nc(nc(c1)Cl)SC
Calculated Properties
JChem
Acid pKa
7.784797
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.592236
LogD (pH = 7.4)
4.465727
Log P
4.594266
Molar Refractivity
102.0368
Polarizability
34.27047
Polar Surface Area
67.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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