Molecule

ID:89973

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO₂S
Molecular Mass
326.20888
Exact Mass
324.97721163
Charge
0
InChI
InChI=1S/C13H12BrNO2S/c14-12-6-8-13(9-7-12)18(16,17)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKey
KBFYMIDQZWIKJR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)NCc1ccccc1
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.608561
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2961485
LogD (pH = 7.4)
3.2938063
Log P
3.2961783
Molar Refractivity
75.348
Polarizability
29.805788
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