Molecule

ID:100586

General Information
Structure
MolImage
Molecular Formula
C₁₀H₄BrF₃IN
Molecular Mass
401.9491396
Exact Mass
400.85239379
Charge
0
InChI
InChI=1S/C10H4BrF3IN/c11-8-4-6(10(12,13)14)5-2-1-3-7(15)9(5)16-8/h1-4H
InChIKey
NAXMHUNFVJEUMS-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(c2c(n1)c(I)ccc2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2cccc(c12)I)C(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.9119678
LogD (pH = 7.4)
4.911968
Log P
4.911968
Molar Refractivity
67.7805
Polarizability
26.531446
Polar Surface Area
12.89
Rotatable Bonds
1
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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