Molecule
ID:41387
General Information
Molecular Formula
C₁₃H₁₆F₃N₃O₃
Molecular Mass
319.2796496
Exact Mass
319.11437605
Charge
0
InChI
InChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2
InChIKey
CSQYNPKWTDSSNB-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(c(N2CCN(CC2)CCO)ccc(c1)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5347187
LogD (pH = 7.4)
1.9069955
Log P
2.05614
Molar Refractivity
76.1274
Polarizability
27.096561
Polar Surface Area
72.53
Rotatable Bonds
5
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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