Molecule
ID:92876
General Information
Molecular Formula
C₁₂H₉BrOS
Molecular Mass
281.16826
Exact Mass
279.95574791
Charge
0
InChI
InChI=1S/C12H9BrOS/c13-8-11(14)9-3-5-10(6-4-9)12-2-1-7-15-12/h1-7H,8H2
InChIKey
QFHKNYPNLSJEQI-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1)c1cccs1
Isomeric Smiles
s1c(ccc1)c1ccc(cc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
15.39854
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6781058
LogD (pH = 7.4)
3.6781058
Log P
3.6781058
Molar Refractivity
66.2236
Polarizability
26.274534
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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