Molecule

ID:134403

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrO₂
Molecular Mass
317.17722
Exact Mass
316.00989166
Charge
0
InChI
InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+
InChIKey
BYUCSFWXCMTYOI-ZRDIBKRKSA-N
Canonic Smiles
Br/C=C/1\CCC(C(=O)O1)c1cccc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)cccc2C1CC/C(=C\Br)/OC1=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9624982
LogD (pH = 7.4)
3.9624982
Log P
3.9624982
Molar Refractivity
78.4111
Polarizability
31.255398
Polar Surface Area
26.3
Rotatable Bonds
1
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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