Molecule

ID:82203

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇BrO
Molecular Mass
259.09808
Exact Mass
257.96802684
Charge
0
InChI
InChI=1S/C13H7BrO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7H
InChIKey
MTCARZDHUIEYMB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=O)c1c2cccc1
Isomeric Smiles
O=C1c2c(ccc(c2)Br)c2c1cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.875331
LogD (pH = 7.4)
3.875331
Log P
3.875331
Molar Refractivity
63.3345
Polarizability
25.258503
Polar Surface Area
17.07
Rotatable Bonds
0
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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