Molecule

ID:37247

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₄
Molecular Mass
289.12252
Exact Mass
287.9997209
Charge
0
InChI
InChI=1S/C11H13BrO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKey
YKKBTLMNNJBDIR-UHFFFAOYSA-N
Canonic Smiles
CCCOc1c(Br)cc(cc1OC)C(=O)O
Isomeric Smiles
c1(c(cc(cc1Br)C(=O)O)OC)OCCC
Calculated Properties
JChem
Acid pKa
4.004798
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4586935
LogD (pH = 7.4)
-0.19274223
Log P
2.9635692
Molar Refractivity
63.136
Polarizability
24.335073
Polar Surface Area
55.76
Rotatable Bonds
5
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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