Molecule
ID:120745
General Information
Molecular Formula
C₁₂H₉F₃N₂O₄
Molecular Mass
302.2060696
Exact Mass
302.05144144
Charge
0
InChI
InChI=1S/C12H9F3N2O4/c13-12(14,15)20-8-3-1-7(2-4-8)11-16-9(21-17-11)5-6-10(18)19/h1-4H,5-6H2,(H,18,19)
InChIKey
NAJDVFPZWFMOTE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
n1c(noc1CCC(=O)O)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
4.1540985
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.370351
LogD (pH = 7.4)
0.6487021
Log P
3.732944
Molar Refractivity
70.4895
Polarizability
23.890179
Polar Surface Area
85.45
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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