Molecule

ID:28222

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrO₄
Molecular Mass
349.17602
Exact Mass
347.9997209
Charge
0
InChI
InChI=1S/C16H13BrO4/c1-20-15-8-11(9-18)7-13(17)16(15)21-10-14(19)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
YTVBHKOHBKHRHZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)c(c(c1)OC)OCC(=O)c1ccccc1
Isomeric Smiles
c1(c(cc(cc1OC)C=O)Br)OCC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.581274
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.3713806
LogD (pH = 7.4)
3.3713806
Log P
3.3713806
Molar Refractivity
83.0929
Polarizability
31.566423
Polar Surface Area
52.6
Rotatable Bonds
6
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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