Molecule

ID:103923

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉BrCl₂N₂
Molecular Mass
390.14546
Exact Mass
388.01086598
Charge
0
InChI
InChI=1S/C16H17BrN2.2ClH/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;/h3-10,12H,11H2,1-2H3;2*1H
InChIKey
CXGURXWCQYHDIR-UHFFFAOYSA-N
Canonic Smiles
CN(C/C=C(\c1cccnc1)/c1ccc(cc1)Br)C.Cl.Cl
Isomeric Smiles
Cl.Cl.CN(C)C/C=C(/c1ccc(Br)cc1)\c1cccnc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.5005663
LogD (pH = 7.4)
2.2696636
Log P
3.508837
Molar Refractivity
93.9379
Polarizability
32.2363
Polar Surface Area
16.13
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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