Molecule

ID:82052

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁BrO₃
Molecular Mass
331.16074
Exact Mass
329.98915621
Charge
0
InChI
InChI=1S/C16H11BrO3/c1-20-11-8-6-10(7-9-11)16(17)14(18)12-4-2-3-5-13(12)15(16)19/h2-9H,1H3
InChIKey
RFAQNZSIJKSBNP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1(Br)C(=O)c2c(C1=O)cccc2
Isomeric Smiles
O=C1C(c2ccc(cc2)OC)(C(=O)c2ccccc12)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6718035
LogD (pH = 7.4)
3.6718035
Log P
3.6718035
Molar Refractivity
78.9772
Polarizability
30.032442
Polar Surface Area
43.37
Rotatable Bonds
2
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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