Molecule

ID:47236

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrCl₂NO
Molecular Mass
341.07154
Exact Mass
338.9792315
Charge
0
InChI
InChI=1S/C12H15BrClNO.ClH/c13-11-6-10(14)3-4-12(11)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15H,1-2,5,7-8H2;1H
InChIKey
MQHPJRXKFPGEKG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Br)OCC1CCCNC1.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CNCCC1)Cl)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.11240032
LogD (pH = 7.4)
0.76998776
Log P
3.3342874
Molar Refractivity
69.8244
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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