Molecule

ID:96845

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrF₃NO₂S
Molecular Mass
388.2437896
Exact Mass
387.01154645
Charge
0
InChI
InChI=1S/C13H17BrF3NO2S/c1-3-5-18(6-4-2)21(19,20)12-8-10(13(15,16)17)7-11(14)9-12/h7-9H,3-6H2,1-2H3
InChIKey
IUJYPGDHDNNWCH-UHFFFAOYSA-N
Canonic Smiles
CCCN(S(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F)CCC
Isomeric Smiles
S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)Br)N(CCC)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.4318905
LogD (pH = 7.4)
4.4318905
Log P
4.4318905
Molar Refractivity
80.151
Polarizability
30.83153
Polar Surface Area
37.38
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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