Molecule

ID:100156

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂F₃N₃O₄
Molecular Mass
389.3694896
Exact Mass
389.15624086
Charge
0
InChI
InChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(24)22-8-4-7-21(9-10-22)13-6-5-12(17(18,19)20)11-14(13)23(25)26/h5-6,11H,4,7-10H2,1-3H3
InChIKey
BJFXAYXIJMFMFK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)OC(C)(C)C
Isomeric Smiles
N1(CCN(c2ccc(cc2[N+](=O)[O-])C(F)(F)F)CCC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7063398
LogD (pH = 7.4)
3.7063468
Log P
3.7063468
Molar Refractivity
94.4009
Polarizability
34.208324
Polar Surface Area
78.6
Rotatable Bonds
5
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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