Molecule

ID:66491

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁F₂N₃O₂
Molecular Mass
409.4285464
Exact Mass
409.16018337
Charge
0
InChI
InChI=1S/C23H21F2N3O2/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)27-15-13-26(14-16-27)21-9-11-22(12-10-21)28(29)30/h1-12,23H,13-16H2
InChIKey
FBFXCJOAEITJHH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1(CCN(CC1)c1ccc(cc1)[N+](=O)[O-])C(c1ccc(cc1)F)c1ccc(cc1)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.5346484
LogD (pH = 7.4)
5.599174
Log P
5.6625104
Molar Refractivity
112.1854
Polarizability
41.83958
Polar Surface Area
49.62
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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