Molecule

ID:26093

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅BrO₃
Molecular Mass
335.1925
Exact Mass
334.02045634
Charge
0
InChI
InChI=1S/C16H15BrO3/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-10H,2,11H2,1H3
InChIKey
USTZMMKVTMZRBK-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)ccc1OCc1ccc(cc1)Br
Isomeric Smiles
c1(c(OCc2ccc(Br)cc2)ccc(c1)C=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.2204394
LogD (pH = 7.4)
4.2204394
Log P
4.2204394
Molar Refractivity
82.5524
Polarizability
31.435133
Polar Surface Area
35.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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