Molecule

ID:46437

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Br₂ClNO
Molecular Mass
399.54912
Exact Mass
396.94436588
Charge
0
InChI
InChI=1S/C13H17Br2NO.ClH/c14-10-4-5-13(12(15)9-10)17-8-6-11-3-1-2-7-16-11;/h4-5,9,11,16H,1-3,6-8H2;1H
InChIKey
GHFJNZAXPOLWFG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Br)OCCC1CCCCN1.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1NCCCC1)Br)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.73323464
LogD (pH = 7.4)
1.3261373
Log P
3.9587693
Molar Refractivity
77.1688
Polarizability
30.339155
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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