Molecule

ID:47348

General Information
Structure
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c14-13-5-3-11(4-6-13)9-16-10-12-2-1-7-15-8-12;/h3-6,12,15H,1-2,7-10H2;1H
InChIKey
NLNYIUJJEZIXFM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)COCC1CCCNC1.Cl
Isomeric Smiles
N1CC(COCc2ccc(Br)cc2)CCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.46554103
LogD (pH = 7.4)
0.04940702
Log P
2.763691
Molar Refractivity
70.1235
Polarizability
27.413296
Polar Surface Area
21.26
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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