Molecule

ID:65894

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃OS
Molecular Mass
193.22568
Exact Mass
193.03098286
Charge
0
InChI
InChI=1S/C8H7N3OS/c1-13-8-9-4-5-2-3-6(12)10-7(5)11-8/h2-4H,1H3,(H,9,10,11,12)
InChIKey
WPUAPGRZGJOIBX-UHFFFAOYSA-N
Canonic Smiles
CSc1nc2[nH]c(=O)ccc2cn1
Isomeric Smiles
n1c(nc2c(c1)ccc(=O)[nH]2)SC
Calculated Properties
JChem
Acid pKa
11.85727
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5748194
LogD (pH = 7.4)
1.5750748
Log P
1.5750927
Molar Refractivity
54.9619
Polarizability
19.304981
Polar Surface Area
54.88
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