Molecule

ID:95921

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃N₄O₃
Molecular Mass
338.2414696
Exact Mass
338.06267483
Charge
0
InChI
InChI=1S/C14H9F3N4O3/c15-14(16,17)8-2-1-3-9(6-8)18-13(22)19-10-4-5-12-11(7-10)20-24-21(12)23/h1-7H,(H2,18,19,22)
InChIKey
WQISTHXFVMIAKD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc2c(c1)no[n+]2[O-]
Isomeric Smiles
[n+]1(c2c(no1)cc(cc2)NC(=O)Nc1cccc(c1)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
11.229646
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4232993
LogD (pH = 7.4)
3.4232373
Log P
3.4233
Molar Refractivity
101.4037
Polarizability
28.477459
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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