Molecule

ID:46545

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c14-11-4-3-6-13(10-11)16-9-7-12-5-1-2-8-15-12;/h3-4,6,10,12,15H,1-2,5,7-9H2;1H
InChIKey
AOKZENZYNYILFP-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)OCCC1CCCCN1.Cl
Isomeric Smiles
N1C(CCOc2cc(Br)ccc2)CCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.03551802
LogD (pH = 7.4)
0.55738455
Log P
3.1900167
Molar Refractivity
69.546
Polarizability
27.403631
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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