Molecule

ID:43662

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrFN₂OS
Molecular Mass
351.1935232
Exact Mass
349.95247411
Charge
0
InChI
InChI=1S/C14H8BrFN2OS/c15-10-7-8(16)5-6-12(10)18-13(19)9-3-1-2-4-11(9)17-14(18)20/h1-7H,(H,17,20)
InChIKey
ZWFYWNMKBMRWOT-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Br)n1c(=S)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)c1c(cc(cc1)F)Br
Calculated Properties
JChem
Acid pKa
8.130418
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.428941
LogD (pH = 7.4)
4.3598175
Log P
4.4299064
Molar Refractivity
84.2805
Polarizability
31.095013
Polar Surface Area
32.34
Rotatable Bonds
0
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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