Molecule

ID:37894

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃F₃N₂O₂S
Molecular Mass
342.3361296
Exact Mass
342.06498333
Charge
0
InChI
InChI=1S/C15H13F3N2O2S/c16-15(17,18)12-9-11(10-5-2-1-3-6-10)19-14(20-12)23-8-4-7-13(21)22/h1-3,5-6,9H,4,7-8H2,(H,21,22)
InChIKey
HLMUIBMDGMZWFE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCSc1nc(cc(n1)C(F)(F)F)c1ccccc1
Isomeric Smiles
C(c1nc(nc(c1)c1ccccc1)SCCCC(=O)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.8191156
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8690956
LogD (pH = 7.4)
1.299625
Log P
4.5533924
Molar Refractivity
81.3813
Polarizability
31.501945
Polar Surface Area
63.08
Rotatable Bonds
7
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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