Molecule
ID:97552
General Information
Molecular Formula
C₁₆H₉F₁₃N₂O
Molecular Mass
492.2347016
Exact Mass
492.05072978
Charge
0
InChI
InChI=1S/C16H9F13N2O/c1-32-8-4-2-7(3-5-8)9-6-10(31-30-9)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-6H,1H3,(H,30,31)
InChIKey
TWTFCKGWKYXBMK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1)C(C(C(C(C(C(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(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)
6.453892
LogD (pH = 7.4)
6.4538965
Log P
6.4538975
Molar Refractivity
80.164
Polarizability
30.124836
Polar Surface Area
37.91
Rotatable Bonds
8
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
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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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