Molecule

ID:8809

General Information
Structure
Molecular Formula
C₁₃H₉BrO
Molecular Mass
261.11396
Exact Mass
259.98367691
Charge
0
InChI
InChI=1S/C13H9BrO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H
InChIKey
ABEVIHIQUUXDMS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1C(=O)c1ccccc1
Isomeric Smiles
c1(C(=O)c2ccccc2)c(cccc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.2013516
LogD (pH = 7.4)
4.2013516
Log P
4.2013516
Molar Refractivity
64.2563
Polarizability
24.668388
Polar Surface Area
17.07
Rotatable Bonds
2
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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