Molecule

ID:99997

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrF₃NO₂S
Molecular Mass
346.1640496
Exact Mass
344.96459626
Charge
0
InChI
InChI=1S/C10H11BrF3NO2S/c1-2-3-15-18(16,17)9-5-7(10(12,13)14)4-8(11)6-9/h4-6,15H,2-3H2,1H3
InChIKey
RASKGVJGSUZJIE-UHFFFAOYSA-N
Canonic Smiles
CCCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
Isomeric Smiles
O=S(=O)(c1cc(cc(c1)Br)C(F)(F)F)NCCC
Calculated Properties
JChem
Acid pKa
9.328409
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.328827
LogD (pH = 7.4)
3.3243763
Log P
3.3288841
Molar Refractivity
65.9817
Polarizability
25.483013
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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