Molecule

ID:85104

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉BrO₂
Molecular Mass
301.13476
Exact Mass
299.97859153
Charge
0
InChI
InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,17H
InChIKey
ZGLGWHRKAGYYQN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C1=C(O)c2c(C1=O)cccc2
Isomeric Smiles
O=C1C(=C(c2ccccc12)O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
6.886458
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.582919
LogD (pH = 7.4)
2.9728084
Log P
3.600373
Molar Refractivity
74.7862
Polarizability
27.99416
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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