Molecule

ID:40872

General Information
Structure
Molecular Formula
C₁₄H₁₁BrO₂
Molecular Mass
291.13994
Exact Mass
289.99424159
Charge
0
InChI
InChI=1S/C14H11BrO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3
InChIKey
JHNMJLKCONRGMK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1ccc(cc1)Br
Isomeric Smiles
C(=O)(c1ccc(c2ccc(cc2)Br)cc1)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.3927007
LogD (pH = 7.4)
4.3927007
Log P
4.3927007
Molar Refractivity
70.8423
Polarizability
28.361116
Polar Surface Area
26.3
Rotatable Bonds
3
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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