Molecule

ID:85040

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃BrO₂
Molecular Mass
329.18792
Exact Mass
328.00989166
Charge
0
InChI
InChI=1S/C17H13BrO2/c18-13-7-5-12(6-8-13)16-17(20-16)10-9-11-3-1-2-4-14(11)15(17)19/h1-8,16H,9-10H2
InChIKey
KCIJKKMJZDOIQE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C1OC21CCc1c(C2=O)cccc1
Isomeric Smiles
O1C2(C1c1ccc(cc1)Br)C(=O)c1ccccc1CC2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.510611
LogD (pH = 7.4)
4.510611
Log P
4.510611
Molar Refractivity
80.4714
Polarizability
31.127296
Polar Surface Area
29.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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