Molecule

ID:128116

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆FN₃O₂
Molecular Mass
383.4591432
Exact Mass
383.20090531
Charge
0
InChI
InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
InChIKey
KKYABQBFGDZVNQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(nc1)c1cc(cc(c1C)F)C(=O)NC1CC1)NCC(C)(C)C
Isomeric Smiles
C1CC1NC(=O)c1cc(F)c(C)c(c1)c1ccc(cn1)C(=O)NCC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.863909
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.680741
LogD (pH = 7.4)
3.6812668
Log P
3.6812737
Molar Refractivity
107.2266
Polarizability
41.465096
Polar Surface Area
71.09
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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