Molecule

ID:32259

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₃
Molecular Mass
327.1738
Exact Mass
326.02660435
Charge
0
InChI
InChI=1S/C13H15BrN2O3/c14-9-12(17)15-11-4-2-1-3-10(11)13(18)16-5-7-19-8-6-16/h1-4H,5-9H2,(H,15,17)
InChIKey
PYSANTWZAYGIEK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1C(=O)N1CCOCC1
Isomeric Smiles
C(=O)(c1c(NC(=O)CBr)cccc1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
12.269868
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.663287
LogD (pH = 7.4)
1.6632817
Log P
1.6632873
Molar Refractivity
76.604
Polarizability
28.215364
Polar Surface Area
58.64
Rotatable Bonds
3
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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