Molecule

ID:96868

General Information
Structure
Molecular Formula
C₉H₉BrF₃NO₃S
Molecular Mass
348.1368696
Exact Mass
346.94386081
Charge
0
InChI
InChI=1S/C9H9BrF3NO3S/c1-2-14-18(15,16)8-4-3-6(5-7(8)10)17-9(11,12)13/h3-5,14H,2H2,1H3
InChIKey
MTKFSLMOTTXCNW-UHFFFAOYSA-N
Canonic Smiles
CCNS(=O)(=O)c1ccc(cc1Br)OC(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1Br)OC(F)(F)F)NCC
Calculated Properties
JChem
Acid pKa
9.261372
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.359558
LogD (pH = 7.4)
3.3543706
Log P
3.3596249
Molar Refractivity
58.5543
Polarizability
24.526272
Polar Surface Area
55.4
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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