Molecule

ID:16016

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO₄
Molecular Mass
273.08006
Exact Mass
271.96842077
Charge
0
InChI
InChI=1S/C10H9BrO4/c11-7-3-1-2-6(4-7)8(10(14)15)5-9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)
InChIKey
JRITXMRVPIRIAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccc(c1)Br)C(=O)O
Isomeric Smiles
C(=O)(C(CC(=O)O)c1cc(ccc1)Br)O
Calculated Properties
JChem
Acid pKa
3.087539
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2256273
LogD (pH = 7.4)
-4.093638
Log P
2.04706
Molar Refractivity
55.8293
Polarizability
21.760206
Polar Surface Area
74.6
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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