Molecule

ID:101666

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrO₄
Molecular Mass
315.1598
Exact Mass
314.01537096
Charge
0
InChI
InChI=1S/C13H15BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKey
NEEVEYWBDFTMKS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ccc(cc1)Br)C(=O)OCC
Isomeric Smiles
C(C(=O)OCC)(C(=O)OCC)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
12.962044
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1198297
LogD (pH = 7.4)
3.1198285
Log P
3.1198297
Molar Refractivity
70.3155
Polarizability
27.63136
Polar Surface Area
52.6
Rotatable Bonds
7
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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