Molecule

ID:73530

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉BrO₂
Molecular Mass
301.13476
Exact Mass
299.97859153
Charge
0
InChI
InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
InChIKey
NPUZIGSOEWMFKK-UHFFFAOYSA-N
Canonic Smiles
O=C1C(c2ccc(cc2)Br)C(=O)c2c1cccc2
Isomeric Smiles
O=C1c2c(cccc2)C(=O)C1c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
4.512927
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6226578
LogD (pH = 7.4)
0.9344494
Log P
3.649658
Molar Refractivity
72.8563
Polarizability
27.561876
Polar Surface Area
34.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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