Molecule

ID:97623

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₃
Molecular Mass
271.1920296
Exact Mass
271.04562778
Charge
0
InChI
InChI=1S/C12H8F3NO3/c1-6-9(11(17)18)16-10(19-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKey
MMTRHGBRFUJAMM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc(oc1C)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(c2ccc(cc2)C(F)(F)F)oc(c1C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.756624
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3166091
LogD (pH = 7.4)
-0.22103521
Log P
3.0607505
Molar Refractivity
69.8766
Polarizability
21.988504
Polar Surface Area
63.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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