Molecule

ID:83169

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrOS
Molecular Mass
283.18414
Exact Mass
281.97139797
Charge
0
InChI
InChI=1S/C12H11BrOS/c1-7-3-4-11-9(5-7)8(2)12(15-11)10(14)6-13/h3-5H,6H2,1-2H3
InChIKey
BEGKHWMWXSYGJZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1sc2c(c1C)cc(cc2)C
Isomeric Smiles
s1c(c(c2c1ccc(c2)C)C)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.497632
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.2890396
LogD (pH = 7.4)
4.289039
Log P
4.2890396
Molar Refractivity
67.4041
Polarizability
26.391111
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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