Molecule
ID:96127
General Information
Molecular Formula
C₁₉H₁₆F₁₃NO
Molecular Mass
521.3156816
Exact Mass
521.102431
Charge
0
InChI
InChI=1S/C19H16F13NO/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)12-9-5-4-8-11(12)13(34)33-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,33,34)
InChIKey
ODFKDGWTYPOECC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC1CCCCC1
Isomeric Smiles
N(C1CCCCC1)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.501901
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.2278924
LogD (pH = 7.4)
7.227895
Log P
7.227895
Molar Refractivity
90.361
Polarizability
33.01189
Polar Surface Area
29.1
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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