Molecule
ID:95854
General Information
Molecular Formula
C₁₃H₈F₁₇NO₄
Molecular Mass
565.1797744
Exact Mass
565.01818748
Charge
0
InChI
InChI=1S/C13H8F17NO4/c14-6(9(18,19)20,5(32)31-1-3-33-4-2-31)34-13(29,30)8(17,11(24,25)26)35-12(27,28)7(15,16)10(21,22)23/h1-4H2
InChIKey
SDCKSDMRHLPCBU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)N1CCOCC1
Isomeric Smiles
O(C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)C(C(=O)N1CCOCC1)(C(F)(F)F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.804881
LogD (pH = 7.4)
5.804881
Log P
5.804881
Molar Refractivity
72.6426
Polarizability
27.389626
Polar Surface Area
48.0
Rotatable Bonds
10
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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