Molecule

ID:100119

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrFNO₂S
Molecular Mass
344.1993432
Exact Mass
342.96778982
Charge
0
InChI
InChI=1S/C13H11BrFNO2S/c14-9-10-1-7-13(8-2-10)19(17,18)16-12-5-3-11(15)4-6-12/h1-8,16H,9H2
InChIKey
SFYHVQBHPYZLHF-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)CBr)Nc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
7.9575667
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3750114
LogD (pH = 7.4)
3.283675
Log P
3.3763504
Molar Refractivity
75.957
Polarizability
29.500467
Polar Surface Area
46.17
Rotatable Bonds
3
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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