Molecule

ID:8235

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₃N₃O₂S
Molecular Mass
335.3452496
Exact Mass
335.09153243
Charge
0
InChI
InChI=1S/C13H16F3N3O2S/c1-22-7-6-10(12(21)19-17)18-11(20)8-2-4-9(5-3-8)13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H,18,20)(H,19,21)/t10-/m0/s1
InChIKey
FGDPUEBTKXFHNW-JTQLQIEISA-N
Canonic Smiles
NNC(=O)[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)CCSC
Isomeric Smiles
N([C@H](C(=O)NN)CCSC)C(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.218167
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.5192322
LogD (pH = 7.4)
1.5200973
Log P
1.5201683
Molar Refractivity
79.9803
Polarizability
29.285221
Polar Surface Area
84.22
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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