Molecule

ID:90822

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BrCl₂N₂
Molecular Mass
342.10266
Exact Mass
340.01086598
Charge
0
InChI
InChI=1S/C12H17BrN2.2ClH/c13-11-4-1-3-10(7-11)8-15-12-5-2-6-14-9-12;;/h1,3-4,7,12,14-15H,2,5-6,8-9H2;2*1H/t12-;;/m0../s1
InChIKey
MFBVYIRHVJKRLN-LTCKWSDVSA-N
Canonic Smiles
Brc1cccc(c1)CN[C@H]1CCCNC1.Cl.Cl
Isomeric Smiles
N1C[C@@H](NCc2cc(ccc2)Br)CCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.86603
LogD (pH = 7.4)
0.16767061
Log P
2.4015083
Molar Refractivity
66.8644
Polarizability
26.38351
Polar Surface Area
24.06
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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