Molecule

ID:5192

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉F₃N₆O₂
Molecular Mass
432.3990696
Exact Mass
432.15215854
Charge
0
InChI
InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
InChIKey
JXHWVKOKYDAROD-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ncccc1F
Isomeric Smiles
n1c(cccc1)C(CNc1c(=O)n(c(cn1)C)CC(=O)NCc1c(cccn1)F)(F)F
Calculated Properties
JChem
Acid pKa
11.657206
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.7468253
LogD (pH = 7.4)
0.7485826
Log P
0.7486266
Molar Refractivity
104.6597
Polarizability
39.153656
Polar Surface Area
99.58
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.83
LOG S
-4.24
Solubility (Water)
2.46e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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