Molecule

ID:118867

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃BrClNO₄S
Molecular Mass
442.71142
Exact Mass
440.94371858
Charge
0
InChI
InChI=1S/C17H13BrClNO4S/c1-2-24-17(21)16-15(18)13-10-11(19)8-9-14(13)20(16)25(22,23)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKey
OZUBJCFNUDKFSR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(Br)c2c(n1S(=O)(=O)c1ccccc1)ccc(c2)Cl
Isomeric Smiles
n1(c(c(c2c1ccc(c2)Cl)Br)C(=O)OCC)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.654465
LogD (pH = 7.4)
4.654465
Log P
4.654465
Molar Refractivity
99.2438
Polarizability
40.22697
Polar Surface Area
65.37
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