Molecule

ID:71779

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrO₄
Molecular Mass
297.10146
Exact Mass
295.96842077
Charge
0
InChI
InChI=1S/C12H9BrO4/c13-9-3-1-2-4-10(9)16-7-8-5-6-11(17-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
NHYPCWPVYKWBDS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1OCc1ccc(o1)C(=O)O
Isomeric Smiles
o1c(ccc1C(=O)O)COc1ccccc1Br
Calculated Properties
JChem
Acid pKa
3.112363
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5874699
LogD (pH = 7.4)
-0.5130008
Log P
2.946631
Molar Refractivity
64.2812
Polarizability
24.608055
Polar Surface Area
59.67
Rotatable Bonds
4
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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