Molecule

ID:40738

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂OS
Molecular Mass
320.7179296
Exact Mass
319.99979623
Charge
0
InChI
InChI=1S/C12H8ClF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3
InChIKey
AHCCPDLFTYDMKN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Sc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Sc1ccc(Cl)cc1)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2593923
LogD (pH = 7.4)
4.2593923
Log P
4.2593923
Molar Refractivity
83.8893
Polarizability
26.581795
Polar Surface Area
34.89
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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