Molecule

ID:42652

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₃S
Molecular Mass
267.2249296
Exact Mass
267.01769878
Charge
0
InChI
InChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)
InChIKey
LAPSEFLUNMVPQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccs1)NC(=O)C(F)(F)F
Isomeric Smiles
c1(cccs1)C(NC(=O)C(F)(F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.390735
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.37325656
LogD (pH = 7.4)
-1.8795346
Log P
1.737834
Molar Refractivity
52.3295
Polarizability
19.704151
Polar Surface Area
66.4
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