Molecule

ID:46921

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c1-2-10-5-6-13(12(14)8-10)16-11-4-3-7-15-9-11;/h5-6,8,11,15H,2-4,7,9H2,1H3;1H
InChIKey
QTXMHJROOGRFLT-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(c(c1)Br)OC1CCCNC1.Cl
Isomeric Smiles
c1(c(cc(cc1)CC)Br)OC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47929165
LogD (pH = 7.4)
1.6177585
Log P
3.6434784
Molar Refractivity
69.7218
Polarizability
27.335808
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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