Molecule

ID:59279

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂S
Molecular Mass
187.21956
Exact Mass
187.04154754
Charge
0
InChI
InChI=1S/C6H9N3O2S/c1-4-5(12(2,10)11)3-8-6(7)9-4/h3H,1-2H3,(H2,7,8,9)
InChIKey
VHUNLEASJZCILL-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)C)S(=O)(=O)C
Isomeric Smiles
c1nc(nc(c1S(=O)(=O)C)C)N
Calculated Properties
JChem
Acid pKa
15.177779
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1287292
LogD (pH = 7.4)
-1.1287258
Log P
-1.1287258
Molar Refractivity
45.9638
Polarizability
17.522507
Polar Surface Area
85.94
Rotatable Bonds
1
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