Molecule

ID:85431

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃Br₃O₂
Molecular Mass
476.98522
Exact Mass
473.84656566
Charge
0
InChI
InChI=1S/C16H13Br3O2/c1-21-13-8-7-11(9-12(13)17)14(18)15(19)16(20)10-5-3-2-4-6-10/h2-9,14-15H,1H3
InChIKey
JPDFDFODMBDWMZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Br)C(C(C(=O)c1ccccc1)Br)Br
Isomeric Smiles
O=C(c1ccccc1)C(C(c1ccc(c(c1)Br)OC)Br)Br
Calculated Properties
JChem
Acid pKa
15.027328
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.710995
LogD (pH = 7.4)
5.710995
Log P
5.710995
Molar Refractivity
94.6384
Polarizability
36.494843
Polar Surface Area
26.3
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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