Molecule

ID:38062

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄F₃N₃O₂S
Molecular Mass
345.3400696
Exact Mass
345.07588236
Charge
0
InChI
InChI=1S/C14H14F3N3O2S/c1-2-22-13(21)8-7-18-20-11(14(15,16)17)6-9(19-12(8)20)10-4-3-5-23-10/h3-5,7,9,11,19H,2,6H2,1H3
InChIKey
UVQSZHQDXPVLBG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1cccs1
Isomeric Smiles
c12n(C(C(F)(F)F)CC(N2)c2sccc2)ncc1C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.91799
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.573724
LogD (pH = 7.4)
3.5738776
Log P
3.5738795
Molar Refractivity
90.3718
Polarizability
28.875252
Polar Surface Area
56.15
Rotatable Bonds
5
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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