Molecule

ID:40844

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₂S
Molecular Mass
287.2576296
Exact Mass
287.02278416
Charge
0
InChI
InChI=1S/C12H8F3NO2S/c13-12(14,15)8-3-1-2-7(4-8)5-10-16-9(6-19-10)11(17)18/h1-4,6H,5H2,(H,17,18)
InChIKey
MJNOMNDFRZBRQY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)C(F)(F)F)Cc1nc(cs1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1907895
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2154065
LogD (pH = 7.4)
0.06197176
Log P
3.5107248
Molar Refractivity
63.2869
Polarizability
23.144512
Polar Surface Area
50.19
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