Molecule

ID:38058

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅F₃N₂O₂S
Molecular Mass
356.3627096
Exact Mass
356.08063339
Charge
0
InChI
InChI=1S/C16H15F3N2O2S/c1-2-23-14(22)8-9-24-15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
InChIKey
XNWBBKAETVDHIK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCSc1nc(cc(n1)C(F)(F)F)c1ccccc1
Isomeric Smiles
C(c1nc(nc(c1)c1ccccc1)SCCC(=O)OCC)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.7674265
LogD (pH = 7.4)
4.767433
Log P
4.767433
Molar Refractivity
86.144
Polarizability
33.562576
Polar Surface Area
52.08
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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