Molecule

ID:25779

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀F₃N₃O₂S
Molecular Mass
341.3083096
Exact Mass
341.04458224
Charge
0
InChI
InChI=1S/C14H10F3N3O2S/c1-2-7-3-4-10(23-7)8-5-11(14(15,16)17)20-12(18-8)6-9(19-20)13(21)22/h3-6H,2H2,1H3,(H,21,22)
InChIKey
SFBIIGRAKCKHEC-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(s1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)O)c1sc(cc1)CC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1326926
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0544572
LogD (pH = 7.4)
0.93832487
Log P
4.3949084
Molar Refractivity
87.7434
Polarizability
29.184986
Polar Surface Area
67.49
Rotatable Bonds
4
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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