Molecule

ID:115709

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₃N₂O₃S
Molecular Mass
330.2823696
Exact Mass
330.02859782
Charge
0
InChI
InChI=1S/C13H9F3N2O3S/c14-13(15,16)8-3-1-7(2-4-8)11(21)18-12-17-9(6-22-12)5-10(19)20/h1-4,6H,5H2,(H,19,20)(H,17,18,21)
InChIKey
YJKNJLFZXJCGGB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1(NC(=O)c2ccc(C(F)(F)F)cc2)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.4554267
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2749585
LogD (pH = 7.4)
-0.08246992
Log P
3.3096206
Molar Refractivity
73.1825
Polarizability
26.365585
Polar Surface Area
79.29
Rotatable Bonds
5
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