Molecule

ID:22165

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄F₃N₃O₃
Molecular Mass
317.2637696
Exact Mass
317.09872598
Charge
0
InChI
InChI=1S/C13H14F3N3O3/c14-13(15,16)9-1-2-10(11(7-9)19(21)22)18-5-3-8(4-6-18)12(17)20/h1-2,7-8H,3-6H2,(H2,17,20)
InChIKey
XDLPTRXKGJMEAX-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.548637
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.16526
LogD (pH = 7.4)
2.16529
Log P
2.1652904
Molar Refractivity
73.9891
Polarizability
26.225176
Polar Surface Area
92.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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