Molecule

ID:36185

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO₄
Molecular Mass
259.05348
Exact Mass
257.9527707
Charge
0
InChI
InChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
KXRYNWDCFUKVNN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1OCC(=O)O
Isomeric Smiles
c1(c(OCC(=O)O)ccc(c1)Br)C=O
Calculated Properties
JChem
Acid pKa
2.385627
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1985985
LogD (pH = 7.4)
-1.7406675
Log P
1.7748128
Molar Refractivity
52.8126
Polarizability
20.162096
Polar Surface Area
63.6
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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