Molecule

ID:80271

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Br₃O₂
Molecular Mass
462.95864
Exact Mass
459.83091559
Charge
0
InChI
InChI=1S/C15H11Br3O2/c16-10-7-5-9(6-8-10)13(17)14(18)15(20)11-3-1-2-4-12(11)19/h1-8,13-14,19H
InChIKey
USHFJCAKMGBWRZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(C(C(=O)c1ccccc1O)Br)Br
Isomeric Smiles
O=C(c1c(cccc1)O)C(C(c1ccc(cc1)Br)Br)Br
Calculated Properties
JChem
Acid pKa
10.075052
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.21509
LogD (pH = 7.4)
6.214191
Log P
6.2151012
Molar Refractivity
90.1561
Polarizability
34.636444
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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