Molecule
ID:95851
General Information
Molecular Formula
C₁₃H₈F₁₁NO₂
Molecular Mass
419.1905552
Exact Mass
419.03793892
Charge
0
InChI
InChI=1S/C13H8F11NO2/c1-6-2-4-7(5-3-6)25-8(26)9(14,11(17,18)19)27-13(23,24)10(15,16)12(20,21)22/h2-5H,1H3,(H,25,26)
InChIKey
PWMMWMJMFLILNH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)Nc1ccc(cc1)C
Isomeric Smiles
O(C(C(C(F)(F)F)(F)F)(F)F)C(C(=O)Nc1ccc(cc1)C)(C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
11.67218
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.944022
LogD (pH = 7.4)
5.9440002
Log P
5.944022
Molar Refractivity
68.4557
Polarizability
24.236948
Polar Surface Area
38.33
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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