Molecule

ID:53258

General Information
Structure
Molecular Formula
C₆H₄N₂S₂
Molecular Mass
168.23936
Exact Mass
167.98159014
Charge
0
InChI
InChI=1S/C6H4N2S2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)
InChIKey
RQVPXSDOJUXHLF-UHFFFAOYSA-N
Canonic Smiles
S=c1sc2c([nH]1)nccc2
Isomeric Smiles
c1ccc2c(n1)[nH]c(=S)s2
Calculated Properties
JChem
Acid pKa
12.322059
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.25594
LogD (pH = 7.4)
2.2561612
Log P
2.256169
Molar Refractivity
48.855
Polarizability
18.184332
Polar Surface Area
24.92
Rotatable Bonds
0
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