Molecule

ID:126456

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃F₄N₃O
Molecular Mass
397.4097328
Exact Mass
397.17772525
Charge
0
InChI
InChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3
InChIKey
PABOWKPYVAFTRN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1F)C(F)(F)F)/N=c/1\cc(n(n1CC1CC1)C)C(C)(C)C
Isomeric Smiles
C1CC1Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)/cc(C(C)(C)C)n1C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.0231133
LogD (pH = 7.4)
4.030878
Log P
4.030978
Molar Refractivity
100.2585
Polarizability
36.41624
Polar Surface Area
35.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation