Molecule

ID:95920

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₃N₄O₃S
Molecular Mass
382.3171696
Exact Mass
382.03474583
Charge
0
InChI
InChI=1S/C15H9F3N4O3S/c16-15(17,18)9-2-1-3-10(7-9)19-14(26)20-13(23)8-4-5-12-11(6-8)21-25-22(12)24/h1-7H,(H2,19,20,23,26)
InChIKey
FADVRQBUWRNKAM-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(=O)c1ccc2c(c1)no[n+]2[O-])Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
[n+]1(c2c(no1)cc(cc2)C(=O)NC(=S)Nc1cc(ccc1)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
5.43056
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1542695
LogD (pH = 7.4)
2.0174994
Log P
3.4812
Molar Refractivity
113.1759
Polarizability
33.472298
Polar Surface Area
92.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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