Molecule

ID:37308

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₄
Molecular Mass
261.06936
Exact Mass
259.96842077
Charge
0
InChI
InChI=1S/C9H9BrO4/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4H,1-2H3,(H,11,12)
InChIKey
ZODURELBYVOPGP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)Br)C(=O)O
Isomeric Smiles
c1(c(cc(cc1Br)C(=O)O)OC)OC
Calculated Properties
JChem
Acid pKa
4.0086956
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5831039
LogD (pH = 7.4)
-1.0698222
Log P
2.0842388
Molar Refractivity
53.8634
Polarizability
20.734898
Polar Surface Area
55.76
Rotatable Bonds
3
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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