Molecule

ID:37990

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆F₃N₃O₂S
Molecular Mass
313.2551496
Exact Mass
313.01328211
Charge
0
InChI
InChI=1S/C12H6F3N3O2S/c13-12(14,15)9-4-7(8-2-1-3-21-8)17-10-6(11(19)20)5-16-18(9)10/h1-5H,(H,19,20)
InChIKey
BQRJQAACCPRZPK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1cccs1
Isomeric Smiles
c12n(c(cc(n2)c2sccc2)C(F)(F)F)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4624102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.88978064
LogD (pH = 7.4)
-0.4679546
Log P
2.918629
Molar Refractivity
78.5351
Polarizability
25.652506
Polar Surface Area
67.49
Rotatable Bonds
3
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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