Molecule

ID:63542

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₆NO₂
Molecular Mass
313.1957792
Exact Mass
313.05374785
Charge
0
InChI
InChI=1S/C12H9F6NO2/c1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9H,1H3,(H,19,20)/t5-,9-/m0/s1
InChIKey
OHIDCVTXTYVGRO-CDUCUWFYSA-N
Canonic Smiles
C[C@@H]1NC(=O)O[C@@H]1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
FC(c1cc([C@H]2OC(=O)N[C@H]2C)cc(C(F)(F)F)c1)(F)F
Calculated Properties
JChem
Acid pKa
9.433613
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5976212
LogD (pH = 7.4)
3.5941231
Log P
3.597666
Molar Refractivity
59.6662
Polarizability
21.729725
Polar Surface Area
38.33
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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