Molecule

ID:53894

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆BrClF₃NS
Molecular Mass
368.5999496
Exact Mass
366.90449454
Charge
0
InChI
InChI=1S/C12H6BrClF3NS/c13-8-1-3-9(4-2-8)19-11-10(14)5-7(6-18-11)12(15,16)17/h1-6H
InChIKey
FMTIQAUSAOPFNI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Sc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)Sc1ccc(cc1)Br)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.7894244
LogD (pH = 7.4)
5.7894263
Log P
5.7894263
Molar Refractivity
75.3
Polarizability
28.124537
Polar Surface Area
12.89
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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