Molecule

ID:13664

General Information
Structure
Molecular Formula
C₁₂H₉Br
Molecular Mass
233.10386
Exact Mass
231.98876229
Charge
0
InChI
InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey
PKJBWOWQJHHAHG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1ccccc1
Isomeric Smiles
Brc1ccc(cc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.3892236
LogD (pH = 7.4)
4.3892236
Log P
4.3892236
Molar Refractivity
58.817
Polarizability
23.911758
Polar Surface Area
0.0
Rotatable Bonds
1
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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