Molecule

ID:46883

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈Br₂ClNO
Molecular Mass
435.58122
Exact Mass
432.94436588
Charge
0
InChI
InChI=1S/C16H17Br2NO.ClH/c17-13-4-5-14-12(8-13)3-6-15(16(14)18)20-10-11-2-1-7-19-9-11;/h3-6,8,11,19H,1-2,7,9-10H2;1H
InChIKey
YVDYUQHLZVWIKL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2Br)OCC1CCCNC1.Cl
Isomeric Smiles
c12c(c(OCC3CNCCC3)ccc1cc(cc2)Br)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.266585
LogD (pH = 7.4)
1.9241724
Log P
4.488472
Molar Refractivity
89.0926
Polarizability
35.82164
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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