Molecule

ID:36135

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄OS₃
Molecular Mass
340.48734
Exact Mass
340.04862415
Charge
0
InChI
InChI=1S/C13H16N4OS3/c1-3-19-13-17-16-12(21-13)15-11(18)8(2)20-10-6-4-9(14)5-7-10/h4-8H,3,14H2,1-2H3,(H,15,16,18)
InChIKey
TWLIBCWQVCXMLL-UHFFFAOYSA-N
Canonic Smiles
CCSc1nnc(s1)NC(=O)C(Sc1ccc(cc1)N)C
Isomeric Smiles
c1(sc(nn1)SCC)NC(=O)C(Sc1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
10.262357
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9513724
LogD (pH = 7.4)
2.966279
Log P
2.9670458
Molar Refractivity
94.3552
Polarizability
34.549015
Polar Surface Area
80.9
Rotatable Bonds
6
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