Molecule

ID:46857

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c1-2-10-9-11(14)3-4-13(10)16-12-5-7-15-8-6-12;/h3-4,9,12,15H,2,5-8H2,1H3;1H
InChIKey
XXFLRXVFBNSIQF-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(Br)ccc1OC1CCNCC1.Cl
Isomeric Smiles
c1(c(cc(cc1)Br)CC)OC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.021323271
LogD (pH = 7.4)
0.8229954
Log P
3.1860754
Molar Refractivity
69.9426
Polarizability
27.329826
Polar Surface Area
21.26
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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