Molecule

ID:89595

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrO₂
Molecular Mass
277.11336
Exact Mass
275.97859153
Charge
0
InChI
InChI=1S/C13H9BrO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
InChIKey
YZCQIXZSVVFEJE-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1ccc(cc1)C(=O)O
Isomeric Smiles
OC(=O)c1ccc(cc1)c1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
4.067427
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6019435
LogD (pH = 7.4)
0.92767864
Log P
4.046807
Molar Refractivity
66.0732
Polarizability
26.28341
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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