Molecule

ID:41481

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O₃
Molecular Mass
286.2066696
Exact Mass
286.05652682
Charge
0
InChI
InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-2-7(6-8)11-16-9(20-17-11)4-5-10(18)19/h1-3,6H,4-5H2,(H,18,19)
InChIKey
UMGPLJPLLMMYNV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)c1nc(on1)CCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.133494
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6508479
LogD (pH = 7.4)
-0.065260686
Log P
3.0330567
Molar Refractivity
73.3929
Polarizability
23.100342
Polar Surface Area
76.22
Rotatable Bonds
5
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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