Molecule

ID:93707

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂S
Molecular Mass
237.1989496
Exact Mass
237.0071341
Charge
0
InChI
InChI=1S/C8H6F3NO2S/c9-8(10,11)5-2-1-3-12-7(5)15-4-6(13)14/h1-3H,4H2,(H,13,14)
InChIKey
VYISVYZFFHKECJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ncccc1C(F)(F)F
Isomeric Smiles
n1cccc(c1SCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3695238
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19473408
LogD (pH = 7.4)
-1.4107097
Log P
1.6879598
Molar Refractivity
49.1794
Polarizability
18.09568
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