Molecule

ID:32315

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂BrNO₂
Molecular Mass
340.25538
Exact Mass
339.08339095
Charge
0
InChI
InChI=1S/C16H22BrNO2/c17-12-16(19)18-14-6-8-15(9-7-14)20-11-10-13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2,(H,18,19)
InChIKey
KQRAOSQYKWUPII-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)OCCC1CCCCC1
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OCCC1CCCCC1)CBr
Calculated Properties
JChem
Acid pKa
14.180595
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2570224
LogD (pH = 7.4)
4.257022
Log P
4.2570224
Molar Refractivity
85.5439
Polarizability
32.54162
Polar Surface Area
38.33
Rotatable Bonds
6
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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