Molecule

ID:44779

General Information
Structure
Molecular Formula
C₁₁H₁₁BrO₄
Molecular Mass
287.10664
Exact Mass
285.98407083
Charge
0
InChI
InChI=1S/C11H11BrO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKey
XPEVBCFMEHTNHN-ONEGZZNKSA-N
Canonic Smiles
COc1c(Br)cc(cc1OC)/C=C/C(=O)O
Isomeric Smiles
c1(c(cc(/C=C/C(=O)O)cc1OC)Br)OC
Calculated Properties
JChem
Acid pKa
3.0278473
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.15236552
LogD (pH = 7.4)
-0.8816954
Log P
2.5894964
Molar Refractivity
63.6091
Polarizability
24.170385
Polar Surface Area
55.76
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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