Molecule

ID:28207

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrO₃
Molecular Mass
321.16592
Exact Mass
320.00480628
Charge
0
InChI
InChI=1S/C15H13BrO3/c1-18-15-8-11(9-17)6-7-14(15)19-10-12-4-2-3-5-13(12)16/h2-9H,10H2,1H3
InChIKey
PGTHMBJLCAARJA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)ccc1OCc1ccccc1Br
Isomeric Smiles
c1(c(OCc2c(Br)cccc2)ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8636315
LogD (pH = 7.4)
3.8636315
Log P
3.8636315
Molar Refractivity
77.8038
Polarizability
29.610565
Polar Surface Area
35.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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