Molecule

ID:47237

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrCl₂NO
Molecular Mass
341.07154
Exact Mass
338.9792315
Charge
0
InChI
InChI=1S/C12H15BrClNO.ClH/c13-11-7-10(14)1-2-12(11)16-8-9-3-5-15-6-4-9;/h1-2,7,9,15H,3-6,8H2;1H
InChIKey
LBXIYNLEYGSZPB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Br)OCC1CCNCC1.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CCNCC1)Cl)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.061309915
LogD (pH = 7.4)
0.5220807
Log P
3.2927308
Molar Refractivity
69.9232
Polarizability
27.517324
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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