Molecule

ID:20901

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇BrClNO
Molecular Mass
342.65858
Exact Mass
341.01820385
Charge
0
InChI
InChI=1S/C15H16BrNO.ClH/c16-13-5-3-12-9-14(6-4-11(12)8-13)18-15-2-1-7-17-10-15;/h3-6,8-9,15,17H,1-2,7,10H2;1H
InChIKey
FANJSDWQDAUKDD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2)OC1CCCNC1.Cl
Isomeric Smiles
c12c(cc(cc2)Br)ccc(c1)OC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.50798744
LogD (pH = 7.4)
1.6331602
Log P
3.6749651
Molar Refractivity
76.5298
Polarizability
31.16156
Polar Surface Area
21.26
Rotatable Bonds
2
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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