Molecule

ID:40575

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃N₅OS
Molecular Mass
291.2529296
Exact Mass
291.04016556
Charge
0
InChI
InChI=1S/C9H8F3N5OS/c1-4-2-6(9(10,11)12)17(16-4)8-14-5(3-19-8)7(18)15-13/h2-3H,13H2,1H3,(H,15,18)
InChIKey
GZHTVWFTWSVNFD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
Isomeric Smiles
N(N)C(=O)c1nc(n2nc(cc2C(F)(F)F)C)sc1
Calculated Properties
JChem
Acid pKa
14.271538
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2707577
LogD (pH = 7.4)
1.2713344
Log P
1.2713418
Molar Refractivity
62.7346
Polarizability
22.12484
Polar Surface Area
85.83
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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