Molecule

ID:96474

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃N₃O₃S
Molecular Mass
333.2863096
Exact Mass
333.03949686
Charge
0
InChI
InChI=1S/C12H10F3N3O3S/c1-7-10(22-18-17-7)11(19)21-5-4-20-9-6-8(2-3-16-9)12(13,14)15/h2-3,6H,4-5H2,1H3
InChIKey
WPBQFKLUSKOESY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1snnc1C)OCCOc1nccc(c1)C(F)(F)F
Isomeric Smiles
n1nc(c(s1)C(=O)OCCOc1cc(ccn1)C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.7274323
LogD (pH = 7.4)
2.7279465
Log P
2.7279532
Molar Refractivity
71.4394
Polarizability
26.210735
Polar Surface Area
74.2
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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