Molecule

ID:76800

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂S
Molecular Mass
187.21956
Exact Mass
187.04154754
Charge
0
InChI
InChI=1S/C6H9N3O2S/c10-6-5(7-11-8-6)9-1-3-12-4-2-9/h1-4H2,(H,8,10)
InChIKey
LVNZMHNDUKPAED-UHFFFAOYSA-N
Canonic Smiles
Oc1nonc1N1CCSCC1
Isomeric Smiles
n1c(N2CCSCC2)c(no1)O
Calculated Properties
JChem
Acid pKa
3.5557895
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.52110374
LogD (pH = 7.4)
-0.6737557
Log P
0.91664344
Molar Refractivity
48.8252
Polarizability
17.014633
Polar Surface Area
62.39
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