Molecule

ID:32393

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O₃
Molecular Mass
329.18968
Exact Mass
328.04225441
Charge
0
InChI
InChI=1S/C13H17BrN2O3/c1-19-7-3-6-15-13(18)10-4-2-5-11(8-10)16-12(17)9-14/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,18)(H,16,17)
InChIKey
RKEIVZWZXPGIFE-UHFFFAOYSA-N
Canonic Smiles
COCCCNC(=O)c1cccc(c1)NC(=O)CBr
Isomeric Smiles
C(=O)(c1cc(NC(=O)CBr)ccc1)NCCCOC
Calculated Properties
JChem
Acid pKa
13.314525
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0210955
LogD (pH = 7.4)
1.0210954
Log P
1.0210959
Molar Refractivity
78.5417
Polarizability
28.910856
Polar Surface Area
67.43
Rotatable Bonds
7
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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