Molecule

ID:53752

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁FN₂OS
Molecular Mass
262.3026432
Exact Mass
262.0576122
Charge
0
InChI
InChI=1S/C13H11FN2OS/c1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKey
PQFVLCBGDSDMHY-UHFFFAOYSA-N
Canonic Smiles
CSc1nccc(n1)CC(=O)c1ccc(cc1)F
Isomeric Smiles
c1(nc(CC(=O)c2ccc(cc2)F)ccn1)SC
Calculated Properties
JChem
Acid pKa
10.385531
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.27726
LogD (pH = 7.4)
3.2768283
Log P
3.2772782
Molar Refractivity
70.3963
Polarizability
26.45499
Polar Surface Area
42.85
Rotatable Bonds
4
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