Molecule

ID:25873

General Information
Structure
Molecular Formula
C₁₇H₁₄F₂N₂O₂S
Molecular Mass
348.3670664
Exact Mass
348.07440514
Charge
0
InChI
InChI=1S/C17H14F2N2O2S/c1-10-5-14(16(18)19)21-17(13(10)7-20)24-9-12-6-11(8-22)3-4-15(12)23-2/h3-6,8,16H,9H2,1-2H3
InChIKey
MWGXHVQZRIDREU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSc1nc(cc(c1C#N)C)C(F)F)C=O
Isomeric Smiles
c1(c(c(cc(n1)C(F)F)C)C#N)SCc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.069336
LogD (pH = 7.4)
4.069336
Log P
4.069336
Molar Refractivity
90.1756
Polarizability
33.24277
Polar Surface Area
62.98
Rotatable Bonds
6
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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