Molecule

ID:85484

General Information
Structure
Molecular Formula
C₁₄H₁₂Br₂OS
Molecular Mass
388.11748
Exact Mass
385.89756
Charge
0
InChI
InChI=1S/C14H12Br2OS/c1-9-4-6-10(7-5-9)14(17)13(16)12(15)11-3-2-8-18-11/h2-8,12-13H,1H3
InChIKey
LUGALHNKMNXIMA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(=O)C(C(c1cccs1)Br)Br
Isomeric Smiles
s1c(ccc1)C(C(C(=O)c1ccc(cc1)C)Br)Br
Calculated Properties
JChem
Acid pKa
14.152213
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.526217
LogD (pH = 7.4)
5.5262165
Log P
5.526217
Molar Refractivity
82.4835
Polarizability
31.446396
Polar Surface Area
17.07
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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