Molecule

ID:99969

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrFNO₂S
Molecular Mass
344.1993432
Exact Mass
342.96778982
Charge
0
InChI
InChI=1S/C13H11BrFNO2S/c14-12-3-1-2-4-13(12)19(17,18)16-9-10-5-7-11(15)8-6-10/h1-8,16H,9H2
InChIKey
KTEXFVTXZKHHSY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CNS(=O)(=O)c1ccccc1Br
Isomeric Smiles
S(=O)(=O)(c1ccccc1Br)NCc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
9.135165
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4387913
LogD (pH = 7.4)
3.4318721
Log P
3.4388804
Molar Refractivity
75.5644
Polarizability
29.600962
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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