Molecule

ID:46162

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉BrClNO
Molecular Mass
368.69586
Exact Mass
367.03385391
Charge
0
InChI
InChI=1S/C17H18BrNO.ClH/c18-16-10-15(14-4-2-1-3-5-14)6-7-17(16)20-12-13-8-9-19-11-13;/h1-7,10,13,19H,8-9,11-12H2;1H
InChIKey
JBMBCYLFHKGIME-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCC1CNCC1)c1ccccc1.Cl
Isomeric Smiles
c1(cc(c(OCC2CNCC2)cc1)Br)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6933264
LogD (pH = 7.4)
0.85193646
Log P
3.9328995
Molar Refractivity
85.5548
Polarizability
34.60296
Polar Surface Area
21.26
Rotatable Bonds
4
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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