Molecule

ID:25752

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrO₄
Molecular Mass
269.0483
Exact Mass
267.93712064
Charge
0
InChI
InChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
InChIKey
XFQHPAXNKDYMOX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(c(=O)o2)C(=O)O
Isomeric Smiles
c1(c(=O)oc2c(c1)cc(cc2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3042514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.891204
LogD (pH = 7.4)
-1.3784832
Log P
2.1393554
Molar Refractivity
55.2457
Polarizability
21.088785
Polar Surface Area
63.6
Rotatable Bonds
1
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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