Molecule

ID:96334

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉F₃N₂O₃
Molecular Mass
334.2494696
Exact Mass
334.05652682
Charge
0
InChI
InChI=1S/C16H9F3N2O3/c17-16(18,19)9-5-7-10(8-6-9)20-21-13-11-3-1-2-4-12(11)14(22)24-15(13)23/h1-8,20H
InChIKey
KTFOUSHEAURQBQ-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)c2c(/C/1=N\Nc1ccc(cc1)C(F)(F)F)cccc2
Isomeric Smiles
O1C(=O)/C(=N/Nc2ccc(cc2)C(F)(F)F)/c2c(cccc2)C1=O
Calculated Properties
JChem
Acid pKa
12.437438
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.5082884
LogD (pH = 7.4)
4.5082846
Log P
4.508289
Molar Refractivity
80.0179
Polarizability
28.584293
Polar Surface Area
67.76
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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