Molecule
ID:73526
General Information
Molecular Formula
C₁₅H₉BrO₂
Molecular Mass
301.13476
Exact Mass
299.97859153
Charge
0
InChI
InChI=1S/C15H9BrO2/c16-15(10-6-2-1-3-7-10)13(17)11-8-4-5-9-12(11)14(15)18/h1-9H
InChIKey
GEUAEOKKYUSIJF-UHFFFAOYSA-N
Canonic Smiles
O=C1c2ccccc2C(=O)C1(Br)c1ccccc1
Isomeric Smiles
BrC1(c2ccccc2)C(=O)c2c(cccc2)C1=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8294747
LogD (pH = 7.4)
3.8294747
Log P
3.8294747
Molar Refractivity
72.514
Polarizability
27.479313
Polar Surface Area
34.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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