Molecule

ID:38313

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrClNO₄S₂
Molecular Mass
434.71256
Exact Mass
432.88448945
Charge
0
InChI
InChI=1S/C14H9BrClNO4S2/c15-12-8-4-7-11-13(22(16,18)19)9-17(14(11)12)23(20,21)10-5-2-1-3-6-10/h1-9H
InChIKey
REOKYCAKPWFJLD-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1n(cc2S(=O)(=O)Cl)S(=O)(=O)c1ccccc1
Isomeric Smiles
n1(cc(c2cccc(c12)Br)S(=O)(=O)Cl)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7164376
LogD (pH = 7.4)
3.7164376
Log P
3.7164376
Molar Refractivity
91.9818
Polarizability
38.180565
Polar Surface Area
73.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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