Molecule

ID:33527

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClF₃N₃O₂
Molecular Mass
319.6669696
Exact Mass
319.03353888
Charge
0
InChI
InChI=1S/C12H9ClF3N3O2/c13-5-9-18-10(19-21-9)7-1-3-8(4-2-7)11(20)17-6-12(14,15)16/h1-4H,5-6H2,(H,17,20)
InChIKey
AVTLEFQVTONXSR-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1ccc(cc1)C(=O)NCC(F)(F)F
Isomeric Smiles
n1c(noc1CCl)c1ccc(C(=O)NCC(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
14.169291
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8946297
LogD (pH = 7.4)
2.8946297
Log P
2.8946297
Molar Refractivity
80.7043
Polarizability
25.486704
Polar Surface Area
68.02
Rotatable Bonds
5
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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