Molecule

ID:57247

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄S₂
Molecular Mass
212.29522
Exact Mass
212.01903828
Charge
0
InChI
InChI=1S/C7H8N4S2/c8-11-6(9-10-7(11)12)4-5-2-1-3-13-5/h1-3H,4,8H2,(H,10,12)
InChIKey
SHWWBUNFIITICP-UHFFFAOYSA-N
Canonic Smiles
Nn1c(nnc1S)Cc1cccs1
Isomeric Smiles
n1nc(n(c1Cc1sccc1)N)S
Calculated Properties
JChem
Acid pKa
7.5168643
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.57239324
LogD (pH = 7.4)
0.34221187
Log P
0.5764682
Molar Refractivity
58.6594
Polarizability
20.522266
Polar Surface Area
56.73
Rotatable Bonds
2
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