Molecule

ID:7340

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO
Molecular Mass
247.51622
Exact Mass
245.94470456
Charge
0
InChI
InChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2
InChIKey
SYWQQEVHZPPLNQ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)c1ccc(cc1)Br
Isomeric Smiles
C(=O)(c1ccc(cc1)Br)CCCl
Calculated Properties
JChem
Acid pKa
15.362677
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0740025
LogD (pH = 7.4)
3.0740025
Log P
3.0740025
Molar Refractivity
53.5362
Polarizability
20.594942
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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