Molecule

ID:44223

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrO₃
Molecular Mass
333.17662
Exact Mass
332.00480628
Charge
0
InChI
InChI=1S/C16H13BrO3/c1-20-16-9-5-13(17)10-12(16)4-8-15(19)11-2-6-14(18)7-3-11/h2-10,18H,1H3/b8-4+
InChIKey
ORCQJAUSIVGUQM-XBXARRHUSA-N
Canonic Smiles
COc1ccc(cc1/C=C/C(=O)c1ccc(cc1)O)Br
Isomeric Smiles
C(=C\C(=O)c1ccc(cc1)O)/c1c(ccc(c1)Br)OC
Calculated Properties
JChem
Acid pKa
7.872859
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.196017
LogD (pH = 7.4)
4.0727854
Log P
4.197841
Molar Refractivity
82.9439
Polarizability
31.189821
Polar Surface Area
46.53
Rotatable Bonds
4
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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