Molecule
ID:27581
General Information
Molecular Formula
C₈H₉BrOS
Molecular Mass
233.12546
Exact Mass
231.95574791
Charge
0
InChI
InChI=1S/C8H9BrOS/c1-2-3-6(10)7-4-5-8(9)11-7/h4-5H,2-3H2,1H3
InChIKey
DUGRGUURUDYJSJ-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccc(s1)Br
Isomeric Smiles
s1c(ccc1Br)C(=O)CCC
Calculated Properties
JChem
Acid pKa
16.063614
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5236278
LogD (pH = 7.4)
3.5236278
Log P
3.5236278
Molar Refractivity
49.3613
Polarizability
19.34445
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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