Molecule

ID:46113

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO₂
Molecular Mass
350.67904
Exact Mass
349.0444186
Charge
0
InChI
InChI=1S/C14H20BrNO2.ClH/c1-17-12-5-6-14(13(15)10-12)18-9-7-11-4-2-3-8-16-11;/h5-6,10-11,16H,2-4,7-9H2,1H3;1H
InChIKey
AVINCIBVTNIRPT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Br)OCCC1CCCCN1.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1NCCCC1)OC)Br.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19318928
LogD (pH = 7.4)
0.39971346
Log P
3.0323455
Molar Refractivity
76.0092
Polarizability
29.959215
Polar Surface Area
30.49
Rotatable Bonds
5
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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