Molecule

ID:116192

General Information
Structure
Molecular Formula
C₈H₅FN₂OS
Molecular Mass
196.2015032
Exact Mass
196.01066201
Charge
0
InChI
InChI=1S/C8H5FN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey
SHXFULJIZLNGII-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccccc1F
Isomeric Smiles
c1(oc(nn1)S)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
6.6372423
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8702385
LogD (pH = 7.4)
1.1529785
Log P
1.8996149
Molar Refractivity
59.7847
Polarizability
18.510983
Polar Surface Area
38.92
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