Molecule

ID:131930

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅BrO₃
Molecular Mass
347.2032
Exact Mass
346.02045634
Charge
0
InChI
InChI=1S/C17H15BrO3/c18-11-14-8-6-13(7-9-14)10-17(20)21-12-16(19)15-4-2-1-3-5-15/h1-9H,10-12H2
InChIKey
BUQPIKAEKYNDAS-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)CC(=O)OCC(=O)c1ccccc1
Isomeric Smiles
c1ccc(cc1)C(=O)COC(=O)Cc1ccc(cc1)CBr
Calculated Properties
JChem
Acid pKa
13.723
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.761848
LogD (pH = 7.4)
3.7618477
Log P
3.761848
Molar Refractivity
84.8868
Polarizability
32.589455
Polar Surface Area
43.37
Rotatable Bonds
7
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
References
Bioactivity
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