Molecule

ID:9679

General Information
Structure
Molecular Formula
C₉H₇FN₂S
Molecular Mass
194.2286832
Exact Mass
194.03139745
Charge
0
InChI
InChI=1S/C9H7FN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13)
InChIKey
BMCFCDCBHCVAIC-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)n1cc[nH]c1=S
Isomeric Smiles
c1(n2cc[nH]c2=S)cc(ccc1)F
Calculated Properties
JChem
Acid pKa
9.867955
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.5463135
LogD (pH = 7.4)
2.544966
Log P
2.546331
Molar Refractivity
53.2262
Polarizability
20.235987
Polar Surface Area
15.27
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