Molecule

ID:84862

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrO
Molecular Mass
287.15124
Exact Mass
285.99932697
Charge
0
InChI
InChI=1S/C15H11BrO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H
InChIKey
JFARWEWTPMAQHW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)/C=C/C(=O)c1ccccc1
Isomeric Smiles
Brc1ccc(cc1)/C=C/C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.870752
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
27.999462
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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