Molecule

ID:40968

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅ClF₃N₃
Molecular Mass
259.6150096
Exact Mass
259.01240952
Charge
0
InChI
InChI=1S/C10H5ClF3N3/c11-8-5-7(10(12,13)14)16-9(17-8)6-3-1-2-4-15-6/h1-5H
InChIKey
NPRHEFXGFBGECS-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(nc(c1)C(F)(F)F)c1ccccn1
Isomeric Smiles
c1(ccccn1)c1nc(cc(n1)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6743958
LogD (pH = 7.4)
3.6744328
Log P
3.6744332
Molar Refractivity
67.0723
Polarizability
21.096659
Polar Surface Area
38.67
Rotatable Bonds
2
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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