Molecule

ID:95668

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃N₃O₃S
Molecular Mass
269.2010496
Exact Mass
269.00819673
Charge
0
InChI
InChI=1S/C7H6F3N3O3S/c1-2-16-4(15)3(14)11-6-13-12-5(17-6)7(8,9)10/h2H2,1H3,(H,11,13,14)
InChIKey
WCTZTHAVVADRAJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Nc1nnc(s1)C(F)(F)F
Isomeric Smiles
s1c(nnc1NC(=O)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.422166
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6212257
LogD (pH = 7.4)
1.6173733
Log P
1.6212752
Molar Refractivity
52.489
Polarizability
18.486048
Polar Surface Area
81.18
Rotatable Bonds
5
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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