Molecule

ID:97496

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃O₂S
Molecular Mass
264.2640496
Exact Mass
264.04318525
Charge
0
InChI
InChI=1S/C11H11F3O2S/c12-11(13,14)8(10(15)16)6-9(17)7-4-2-1-3-5-7/h1-5,8-9,17H,6H2,(H,15,16)
InChIKey
MLQCOPQFYBPBMA-UHFFFAOYSA-N
Canonic Smiles
SC(c1ccccc1)CC(C(F)(F)F)C(=O)O
Isomeric Smiles
SC(c1ccccc1)CC(C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.209423
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0145354
LogD (pH = 7.4)
0.2957426
Log P
3.324325
Molar Refractivity
59.6679
Polarizability
22.471575
Polar Surface Area
37.3
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