Molecule

ID:99686

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrF₂NO₂S
Molecular Mass
348.1632264
Exact Mass
346.94271794
Charge
0
InChI
InChI=1S/C12H8BrF2NO2S/c13-9-3-1-2-4-12(9)19(17,18)16-11-6-5-8(14)7-10(11)15/h1-7,16H
InChIKey
CCXFPKFNVYRVHJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)NS(=O)(=O)c1ccccc1Br
Isomeric Smiles
O=S(=O)(c1ccccc1Br)Nc1ccc(cc1F)F
Calculated Properties
JChem
Acid pKa
8.117258
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.51414
LogD (pH = 7.4)
3.448276
Log P
3.5150676
Molar Refractivity
70.9458
Polarizability
27.631643
Polar Surface Area
46.17
Rotatable Bonds
2
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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