Molecule

ID:37249

General Information
Structure
Molecular Formula
C₁₁H₁₃BrO₄
Molecular Mass
289.12252
Exact Mass
287.9997209
Charge
0
InChI
InChI=1S/C11H13BrO4/c1-6(2)16-10-5-8(12)7(11(13)14)4-9(10)15-3/h4-6H,1-3H3,(H,13,14)
InChIKey
JKHMLZVDLVTXHO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)O)c(cc1OC(C)C)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)C(=O)O)OC)OC(C)C
Calculated Properties
JChem
Acid pKa
3.3196821
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6934608
LogD (pH = 7.4)
-0.5642355
Log P
2.857622
Molar Refractivity
63.0308
Polarizability
24.330643
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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