Molecule

ID:59077

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClF₃N₃
Molecular Mass
273.6415896
Exact Mass
273.02805958
Charge
0
InChI
InChI=1S/C11H7ClF3N3/c12-10-16-5-4-9(18-10)17-8-3-1-2-7(6-8)11(13,14)15/h1-6H,(H,16,17,18)
InChIKey
GDUOQVTYODIQLI-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(n1)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
15.477489
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8704247
LogD (pH = 7.4)
3.8705163
Log P
3.8705175
Molar Refractivity
62.9943
Polarizability
22.498854
Polar Surface Area
37.81
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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