Molecule

ID:40517

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrO₃
Molecular Mass
333.17662
Exact Mass
332.00480628
Charge
0
InChI
InChI=1S/C16H13BrO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+
InChIKey
FHMDTYSXDYQHMO-BJMVGYQFSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1)Br
Isomeric Smiles
C(=O)(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)O
Calculated Properties
JChem
Acid pKa
3.9702837
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9336085
LogD (pH = 7.4)
1.2957749
Log P
4.4716406
Molar Refractivity
81.7585
Polarizability
31.04511
Polar Surface Area
46.53
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
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Molecule Details
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References
Bioactivity
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