Molecule

ID:43919

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇BrO₂
Molecular Mass
321.20898
Exact Mass
320.04119178
Charge
0
InChI
InChI=1S/C16H17BrO2/c17-11-4-12-18-15-7-9-16(10-8-15)19-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKey
GZQOBERZNSEHFJ-UHFFFAOYSA-N
Canonic Smiles
BrCCCOc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
O(c1ccc(cc1)OCCCBr)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.292321
LogD (pH = 7.4)
4.292321
Log P
4.292321
Molar Refractivity
80.7892
Polarizability
31.233303
Polar Surface Area
18.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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