Molecule

ID:95247

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₂FN₃OS
Molecular Mass
344.1915232
Exact Mass
342.97491647
Charge
0
InChI
InChI=1S/C13H8Cl2FN3OS/c14-10-5-7(6-11(15)18-10)12(20)19-13(21)17-9-3-1-8(16)2-4-9/h1-6H,(H2,17,19,20,21)
InChIKey
LVPFGCQFHVOGJE-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(=O)c1cc(Cl)nc(c1)Cl)Nc1ccc(cc1)F
Isomeric Smiles
N(C(=S)Nc1ccc(cc1)F)C(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
5.467129
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.8862302
LogD (pH = 7.4)
2.9669886
Log P
4.183536
Molar Refractivity
87.6167
Polarizability
31.902351
Polar Surface Area
54.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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