Molecule

ID:99971

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrF₃NO₂S
Molecular Mass
394.2068496
Exact Mass
392.96459626
Charge
0
InChI
InChI=1S/C14H11BrF3NO2S/c15-12-6-11(14(16,17)18)7-13(8-12)22(20,21)19-9-10-4-2-1-3-5-10/h1-8,19H,9H2
InChIKey
WZZMSPJCUFJYLO-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)NCc1ccccc1
Isomeric Smiles
Brc1cc(cc(c1)S(=O)(=O)NCc1ccccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.313868
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.173968
LogD (pH = 7.4)
4.169367
Log P
4.174027
Molar Refractivity
81.3217
Polarizability
31.167643
Polar Surface Area
46.17
Rotatable Bonds
4
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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