Molecule

ID:71415

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClF₃N₃O₂S
Molecular Mass
327.7105696
Exact Mass
327.00560988
Charge
0
InChI
InChI=1S/C10H9ClF3N3O2S/c1-2-19-9(18)17-8(20)16-7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3,(H2,15,16,17,18,20)
InChIKey
PBDFIFSELOFIOP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(=S)Nc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
C(=S)(Nc1ncc(cc1Cl)C(F)(F)F)NC(=O)OCC
Calculated Properties
JChem
Acid pKa
8.059383
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.5894809
LogD (pH = 7.4)
3.505679
Log P
3.5906658
Molar Refractivity
72.4618
Polarizability
26.544151
Polar Surface Area
63.25
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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