Molecule

ID:95988

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁BBrF₄NS
Molecular Mass
428.0495528
Exact Mass
426.98247564
Charge
0
InChI
InChI=1S/C17H11BrNS.BF4/c18-14-7-5-13(6-8-14)16-11-20-17-15-4-2-1-3-12(15)9-10-19(16)17;2-1(3,4)5/h1-11H;/q+1;-1
InChIKey
BPBLRMPNWBJJGT-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.Brc1ccc(cc1)c1csc2[n+]1ccc1c2cccc1
Isomeric Smiles
[n+]12c(c3ccccc3cc1)scc2c1ccc(cc1)Br.[B-](F)(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.6572235
LogD (pH = 7.4)
2.6572235
Log P
2.6572235
Molar Refractivity
87.6007
Polarizability
35.582226
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
No Data Available
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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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