Molecule

ID:77467

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrOS
Molecular Mass
281.16826
Exact Mass
279.95574791
Charge
0
InChI
InChI=1S/C12H9BrOS/c1-8(14)9-2-4-10(5-3-9)12-11(13)6-7-15-12/h2-7H,1H3
InChIKey
AMADTVLVNSCDKW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)c1sccc1Br
Isomeric Smiles
s1ccc(c1c1ccc(cc1)C(=O)C)Br
Calculated Properties
JChem
Acid pKa
15.958781
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7240193
LogD (pH = 7.4)
3.7240193
Log P
3.7240193
Molar Refractivity
66.1097
Polarizability
26.375528
Polar Surface Area
17.07
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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