Molecule

ID:100680

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅F₃N₂OS
Molecular Mass
364.3847096
Exact Mass
364.08571877
Charge
0
InChI
InChI=1S/C18H15F3N2OS/c1-23-17(25-14-9-5-8-13(10-14)18(19,20)21)15(11-24)16(22-23)12-6-3-2-4-7-12/h2-10,24H,11H2,1H3
InChIKey
AWHHXKDKURXYOF-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Sc2cccc(c2)C(F)(F)F)n(nc1c1ccccc1)C
Isomeric Smiles
n1c(c2ccccc2)c(c(n1C)Sc1cccc(c1)C(F)(F)F)CO
Calculated Properties
JChem
Acid pKa
14.714219
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.822688
LogD (pH = 7.4)
4.8227205
Log P
4.8227205
Molar Refractivity
104.4526
Polarizability
35.875546
Polar Surface Area
38.05
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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