Molecule

ID:46111

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO₂
Molecular Mass
350.67904
Exact Mass
349.0444186
Charge
0
InChI
InChI=1S/C14H20BrNO2.ClH/c1-17-12-2-3-14(13(15)10-12)18-9-6-11-4-7-16-8-5-11;/h2-3,10-11,16H,4-9H2,1H3;1H
InChIKey
LVMKTYWILFUPGR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Br)OCCC1CCNCC1.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1CCNCC1)OC)Br.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.33395597
LogD (pH = 7.4)
0.122434005
Log P
2.8976297
Molar Refractivity
76.2596
Polarizability
29.959217
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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