Molecule

ID:37254

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrO₃
Molecular Mass
321.16592
Exact Mass
320.00480628
Charge
0
InChI
InChI=1S/C15H13BrO3/c1-10-4-2-3-5-11(10)9-19-14-7-6-12(16)8-13(14)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKey
MLMMZCUNKLQMQB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)OCc1ccccc1C
Isomeric Smiles
c1(cc(c(cc1)OCc1ccccc1C)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5541122
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.540209
LogD (pH = 7.4)
1.1212965
Log P
4.4798045
Molar Refractivity
77.054
Polarizability
29.307102
Polar Surface Area
46.53
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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