Molecule

ID:115308

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃N₃S
Molecular Mass
295.2829296
Exact Mass
295.03910293
Charge
0
InChI
InChI=1S/C13H8F3N3S/c14-13(15,16)8-6-9(7-4-2-1-3-5-7)18-11-10(8)20-12(17)19-11/h1-6H,(H2,17,18,19)
InChIKey
QGJXVDRECTZYDN-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)nc(cc2C(F)(F)F)c1ccccc1
Isomeric Smiles
n1c2c(c(C(F)(F)F)cc(n2)c2ccccc2)sc1N
Calculated Properties
JChem
Acid pKa
15.801424
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.987049
LogD (pH = 7.4)
3.987052
Log P
3.9870522
Molar Refractivity
71.4562
Polarizability
27.1497
Polar Surface Area
51.8
Rotatable Bonds
2
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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