Molecule

ID:95438

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BBrF₄NS
Molecular Mass
377.9908728
Exact Mass
376.96682557
Charge
0
InChI
InChI=1S/C13H9BrNS.BF4/c14-11-6-4-10(5-7-11)12-9-16-13-3-1-2-8-15(12)13;2-1(3,4)5/h1-9H;/q+1;-1
InChIKey
DZENCUWIJLINHH-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.Brc1ccc(cc1)c1csc2[n+]1cccc2
Isomeric Smiles
[n+]12ccccc1scc2c1ccc(cc1)Br.[B-](F)(F)(F)F
Calculated Properties
JChem
Acid pKa
18.764849
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
1.6677468
LogD (pH = 7.4)
1.6677468
Log P
1.6677468
Molar Refractivity
71.1505
Polarizability
28.101429
Polar Surface Area
4.1
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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