Molecule

ID:41400

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃N₃S₂
Molecular Mass
241.2571496
Exact Mass
240.99552387
Charge
0
InChI
InChI=1S/C6H6F3N3S2/c7-3(4(8)9)1-2-13-6-12-11-5(10)14-6/h1-2H2,(H2,10,11)
InChIKey
JPARHDLWVVBFCP-UHFFFAOYSA-N
Canonic Smiles
FC(=C(F)F)CCSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCCC(=C(F)F)F
Calculated Properties
JChem
Acid pKa
14.494262
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5580832
LogD (pH = 7.4)
1.5580848
Log P
1.558085
Molar Refractivity
63.1298
Polarizability
18.213486
Polar Surface Area
51.8
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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