Molecule

ID:39648

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₃NO₄S
Molecular Mass
339.3306496
Exact Mass
339.07521366
Charge
0
InChI
InChI=1S/C13H16F3NO4S/c1-8(2)6-11(12(18)19)17-22(20,21)10-5-3-4-9(7-10)13(14,15)16/h3-5,7-8,11,17H,6H2,1-2H3,(H,18,19)
InChIKey
PGVOZRMIHHGLDI-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)CC(C)C)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3971992
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.89139444
LogD (pH = 7.4)
-0.42295635
Log P
2.981659
Molar Refractivity
73.3384
Polarizability
28.515388
Polar Surface Area
83.47
Rotatable Bonds
6
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