Molecule

ID:46929

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c1-10-8-12(2-3-13(10)14)16-9-11-4-6-15-7-5-11;/h2-3,8,11,15H,4-7,9H2,1H3;1H
InChIKey
LBVQADPJDHYSKV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1C)OCC1CCNCC1.Cl
Isomeric Smiles
c1(c(ccc(c1)OCC1CCNCC1)Br)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.029313372
LogD (pH = 7.4)
0.43145743
Log P
3.2021074
Molar Refractivity
70.1596
Polarizability
27.331232
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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