Molecule
ID:97557
General Information
Molecular Formula
C₁₈H₉F₁₇N₂O
Molecular Mass
592.2497144
Exact Mass
592.04434266
Charge
0
InChI
InChI=1S/C18H9F17N2O/c1-38-8-4-2-7(3-5-8)9-6-10(37-36-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-6H,1H3,(H,36,37)
InChIKey
KITYPKVWCGBREZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(c1ccc(cc1)c1cc(n[nH]1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
13.012784
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.855178
LogD (pH = 7.4)
7.8551817
Log P
7.8551826
Molar Refractivity
89.5
Polarizability
33.772118
Polar Surface Area
37.91
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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