Molecule

ID:75806

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrO₃
Molecular Mass
299.1604
Exact Mass
298.02045634
Charge
0
InChI
InChI=1S/C13H15BrO3/c1-12-7-15-13(16-8-12,17-9-12)6-10-3-2-4-11(14)5-10/h2-5H,6-9H2,1H3
InChIKey
QJWQIXCPAVGZDM-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)CC12OCC(CO1)(CO2)C
Isomeric Smiles
O1C2(OCC(C1)(CO2)C)Cc1cccc(c1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5262668
LogD (pH = 7.4)
3.5262668
Log P
3.5262668
Molar Refractivity
67.7509
Polarizability
26.59927
Polar Surface Area
27.69
Rotatable Bonds
2
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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