Molecule

ID:24904

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₃
Molecular Mass
297.10476
Exact Mass
295.97965416
Charge
0
InChI
InChI=1S/C11H9BrN2O3/c12-8-1-3-9(4-2-8)17-7-14-6-5-10(13-14)11(15)16/h1-6H,7H2,(H,15,16)
InChIKey
WAFIUYIGAYJRJS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)OCn1ccc(n1)C(=O)O
Isomeric Smiles
c1(nn(cc1)COc1ccc(Br)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.168328
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.659955
LogD (pH = 7.4)
-0.48349497
Log P
2.9674423
Molar Refractivity
74.8301
Polarizability
24.558147
Polar Surface Area
64.35
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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