Molecule

ID:96678

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂F₃N₃O₂S
Molecular Mass
389.4356896
Exact Mass
389.13848262
Charge
0
InChI
InChI=1S/C17H22F3N3O2S/c1-4-24-15(25-5-2)10-14-21-22-16(23(14)3)26-11-12-7-6-8-13(9-12)17(18,19)20/h6-9,15H,4-5,10-11H2,1-3H3
InChIKey
YWNCTAMUXVGCMN-UHFFFAOYSA-N
Canonic Smiles
CCOC(Cc1nnc(n1C)SCc1cccc(c1)C(F)(F)F)OCC
Isomeric Smiles
n1(c(nnc1SCc1cc(ccc1)C(F)(F)F)CC(OCC)OCC)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.1073556
LogD (pH = 7.4)
4.107484
Log P
4.1074853
Molar Refractivity
97.8652
Polarizability
36.006195
Polar Surface Area
49.17
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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