Molecule
ID:98444
General Information
Molecular Formula
C₁₁H₁₃F₃N₄O
Molecular Mass
274.2423296
Exact Mass
274.10414572
Charge
0
InChI
InChI=1S/C11H13F3N4O/c12-11(13,14)8-1-4-16-10(17-8)18-5-2-7(3-6-18)9(15)19/h1,4,7H,2-3,5-6H2,(H2,15,19)
InChIKey
PPWADVMSINYMHN-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1)C(F)(F)F)N1CCC(CC1)C(=O)N
Calculated Properties
JChem
Acid pKa
13.983503
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.365927
LogD (pH = 7.4)
1.3664259
Log P
1.3664322
Molar Refractivity
62.9027
Polarizability
22.540382
Polar Surface Area
72.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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