Molecule

ID:100739

General Information
Structure
Molecular Formula
C₇H₄BrF₃IN
Molecular Mass
365.9170396
Exact Mass
364.85239379
Charge
0
InChI
InChI=1S/C7H4BrF3IN/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,13H2
InChIKey
FBHITPHKKSCFNU-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1N)I)C(F)(F)F
Isomeric Smiles
Nc1c(cc(cc1I)C(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
19.239065
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7197998
LogD (pH = 7.4)
3.7198646
Log P
3.7198656
Molar Refractivity
57.7174
Polarizability
21.479292
Polar Surface Area
26.02
Rotatable Bonds
1
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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