Molecule

ID:84850

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrO
Molecular Mass
287.15124
Exact Mass
285.99932697
Charge
0
InChI
InChI=1S/C15H11BrO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H
InChIKey
QMHDTKUBDZUMNH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1
Isomeric Smiles
O=C(c1ccc(cc1)Br)/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
16.867647
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.659078
LogD (pH = 7.4)
4.659078
Log P
4.659078
Molar Refractivity
74.4998
Polarizability
27.999466
Polar Surface Area
17.07
Rotatable Bonds
3
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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