Molecule

ID:27945

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃N₃OS
Molecular Mass
303.3033896
Exact Mass
303.06531768
Charge
0
InChI
InChI=1S/C12H12F3N3OS/c1-2-18-10(16-17-11(18)20)7-19-9-5-3-4-8(6-9)12(13,14)15/h3-6H,2,7H2,1H3,(H,17,20)
InChIKey
AOIBLPJHOJSRDR-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2cccc(c2)C(F)(F)F)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc(C(F)(F)F)ccc1)S)CC
Calculated Properties
JChem
Acid pKa
7.023407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7577271
LogD (pH = 7.4)
2.278261
Log P
2.7700822
Molar Refractivity
72.7339
Polarizability
26.232967
Polar Surface Area
39.94
Rotatable Bonds
5
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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