Molecule

ID:22476

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₃NO₂S
Molecular Mass
304.0843096
Exact Mass
302.91764607
Charge
0
InChI
InChI=1S/C7H5BrF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
InChIKey
XPAISTXWPBHIMZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C(F)(F)F)Br
Isomeric Smiles
c1(sc(nc1C(F)(F)F)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.452529
LogD (pH = 7.4)
3.452529
Log P
3.452529
Molar Refractivity
51.0509
Polarizability
19.314396
Polar Surface Area
39.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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