Molecule

ID:99985

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrF₃NO₃S
Molecular Mass
384.1689696
Exact Mass
382.94386081
Charge
0
InChI
InChI=1S/C12H9BrF3NO3S/c13-9-4-8(12(14,15)16)5-11(6-9)21(18,19)17-7-10-2-1-3-20-10/h1-6,17H,7H2
InChIKey
HRTRAIORACJKEV-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)NCc1ccco1
Isomeric Smiles
o1cccc1CNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
9.3073635
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2342136
LogD (pH = 7.4)
3.2295437
Log P
3.2342734
Molar Refractivity
73.7126
Polarizability
28.313755
Polar Surface Area
59.31
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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