Molecule

ID:43800

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClF₃N₃
Molecular Mass
289.6840496
Exact Mass
289.05935971
Charge
0
InChI
InChI=1S/C12H11ClF3N3/c13-10-5-9(12(14,15)16)7-18-11(10)19-3-1-8(6-17)2-4-19/h5,7-8H,1-4H2
InChIKey
UMIQZCJINMFWHC-UHFFFAOYSA-N
Canonic Smiles
N#CC1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)N1CCC(CC1)C#N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0664012
LogD (pH = 7.4)
3.0709689
Log P
3.0710275
Molar Refractivity
66.7829
Polarizability
23.90972
Polar Surface Area
39.92
Rotatable Bonds
2
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
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References
Bioactivity
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