Molecule

ID:18481

General Information
Structure
Molecular Formula
C₁₂H₆F₃N₃O₂S
Molecular Mass
313.2551496
Exact Mass
313.01328211
Charge
0
InChI
InChI=1S/C12H6F3N3O2S/c13-12(14,15)9-4-6(8-2-1-3-21-8)16-10-5-7(11(19)20)17-18(9)10/h1-5H,(H,19,20)
InChIKey
CVWQXSRDDMGZQX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1cccs1
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)O)c1sccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1326911
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9640274
LogD (pH = 7.4)
-0.15210465
Log P
3.3044791
Molar Refractivity
78.1631
Polarizability
25.652285
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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