Molecule

ID:40906

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrOS
Molecular Mass
255.13098
Exact Mass
253.94009784
Charge
0
InChI
InChI=1S/C10H7BrOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
InChIKey
CKHWNGWAHFLCTJ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1csc2c1cccc2
Isomeric Smiles
c1(csc2c1cccc2)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.812214
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1297572
LogD (pH = 7.4)
3.1297572
Log P
3.1297572
Molar Refractivity
57.5376
Polarizability
22.890182
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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