Molecule

ID:83908

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrO₂
Molecular Mass
317.17722
Exact Mass
316.00989166
Charge
0
InChI
InChI=1S/C16H13BrO2/c1-19-16-10-8-12(11-14(16)17)7-9-15(18)13-5-3-2-4-6-13/h2-11H,1H3
InChIKey
IRUUFCAZUACITC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Br)/C=C/C(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)/C=C/c1ccc(c(c1)Br)OC
Calculated Properties
JChem
Acid pKa
16.96859
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5014067
LogD (pH = 7.4)
4.5014067
Log P
4.5014067
Molar Refractivity
80.963
Polarizability
30.547321
Polar Surface Area
26.3
Rotatable Bonds
4
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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