Molecule

ID:70226

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Br₂O₂S
Molecular Mass
404.11688
Exact Mass
401.89247462
Charge
0
InChI
InChI=1S/C14H12Br2O2S/c15-13-5-1-3-11(7-13)9-19(17,18)10-12-4-2-6-14(16)8-12/h1-8H,9-10H2
InChIKey
BZQCDIOVYZYASY-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)CS(=O)(=O)Cc1cccc(c1)Br
Isomeric Smiles
S(=O)(=O)(Cc1cc(ccc1)Br)Cc1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
18.558428
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9898582
LogD (pH = 7.4)
3.9898582
Log P
3.9898582
Molar Refractivity
84.8378
Polarizability
33.4374
Polar Surface Area
34.14
Rotatable Bonds
4
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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