Molecule

ID:53865

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁Br₂ClF₃N₃
Molecular Mass
425.4706496
Exact Mass
422.89603371
Charge
0
InChI
InChI=1S/C10H10BrClF3N3.BrH/c11-8-6(10(13,14)15)5-7(17-9(8)12)18-3-1-16-2-4-18;/h5,16H,1-4H2;1H
InChIKey
RAAMWTYXMBGXRV-UHFFFAOYSA-N
Canonic Smiles
Brc1c(Cl)nc(cc1C(F)(F)F)N1CCNCC1.Br
Isomeric Smiles
N1CCN(c2nc(c(c(c2)C(F)(F)F)Br)Cl)CC1.Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.44300067
LogD (pH = 7.4)
2.02038
Log P
3.3929694
Molar Refractivity
68.8612
Polarizability
25.061298
Polar Surface Area
28.16
Rotatable Bonds
2
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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