Molecule

ID:96224

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃Br₂FN₂
Molecular Mass
412.0942232
Exact Mass
409.94295065
Charge
0
InChI
InChI=1S/C16H12BrFN2.BrH/c17-16-12(10-20-7-5-14(19)6-8-20)2-1-11-9-13(18)3-4-15(11)16;/h1-9,19H,10H2;1H
InChIKey
CVMBRJVIEDRPAD-UHFFFAOYSA-N
Canonic Smiles
Nc1cc[n+](cc1)Cc1ccc2c(c1Br)ccc(c2)F.[Br-]
Isomeric Smiles
[n+]1(ccc(cc1)N)Cc1c(c2ccc(cc2cc1)F)Br.[Br-]
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.3913176
LogD (pH = 7.4)
-0.3913165
Log P
-0.3913165
Molar Refractivity
83.6589
Polarizability
32.003166
Polar Surface Area
29.9
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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