Molecule

ID:127636

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇Cl₂F₃N₄O₂
Molecular Mass
449.2543896
Exact Mass
448.06806582
Charge
0
InChI
InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
InChIKey
TWQYWUXBZHPIIV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCC1CCOCC1
Isomeric Smiles
C1COCCC1CNC(=O)c1cnc(nc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
Calculated Properties
JChem
Acid pKa
10.775892
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.136335
LogD (pH = 7.4)
4.1361604
Log P
4.1363387
Molar Refractivity
103.6344
Polarizability
38.236687
Polar Surface Area
76.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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