Molecule

ID:43709

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₃N₃O₂S
Molecular Mass
311.6681096
Exact Mass
310.97430976
Charge
0
InChI
InChI=1S/C9H5ClF3N3O2S/c10-19(17,18)7-4-15-16(5-7)8-2-1-6(3-14-8)9(11,12)13/h1-5H
InChIKey
ZACLAYCACGRQPN-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(nc1)n1ncc(c1)S(=O)(=O)Cl)(F)F
Isomeric Smiles
c1c(cnc(c1)n1ncc(c1)S(=O)(=O)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2599978
LogD (pH = 7.4)
2.260001
Log P
2.260001
Molar Refractivity
62.7442
Polarizability
23.442259
Polar Surface Area
64.85
Rotatable Bonds
3
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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