Molecule

ID:99982

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrF₃NO₂S
Molecular Mass
332.1374696
Exact Mass
330.94894619
Charge
0
InChI
InChI=1S/C9H9BrF3NO2S/c1-2-14-17(15,16)8-4-6(9(11,12)13)3-7(10)5-8/h3-5,14H,2H2,1H3
InChIKey
YOAJDJLFFZNDGD-UHFFFAOYSA-N
Canonic Smiles
CCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
Isomeric Smiles
Brc1cc(cc(c1)S(=O)(=O)NCC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.329244
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8063047
LogD (pH = 7.4)
2.8018627
Log P
2.8063617
Molar Refractivity
61.4577
Polarizability
23.712635
Polar Surface Area
46.17
Rotatable Bonds
3
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