Molecule

ID:41005

General Information
Structure
Molecular Formula
C₈H₉ClF₃N₃
Molecular Mass
239.6253696
Exact Mass
239.04370964
Charge
0
InChI
InChI=1S/C8H9ClF3N3/c9-6-3-5(8(10,11)12)4-15-7(6)14-2-1-13/h3-4H,1-2,13H2,(H,14,15)
InChIKey
QNCJTOXEHSOJAM-UHFFFAOYSA-N
Canonic Smiles
NCCNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)NCCN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
18.44686
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4910557
LogD (pH = 7.4)
-0.64828986
Log P
1.5077184
Molar Refractivity
53.1367
Polarizability
18.986488
Polar Surface Area
50.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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