Molecule

ID:96180

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClF₃N₃O₂
Molecular Mass
319.6669696
Exact Mass
319.03353888
Charge
0
InChI
InChI=1S/C12H9ClF3N3O2/c1-6-4-7(2-3-8(6)17-9(20)5-13)10-18-19-11(21-10)12(14,15)16/h2-4H,5H2,1H3,(H,17,20)
InChIKey
OQSNGDYVLGRPEN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1C)c1nnc(o1)C(F)(F)F
Isomeric Smiles
o1c(nnc1c1ccc(c(c1)C)NC(=O)CCl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.958702
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5233247
LogD (pH = 7.4)
2.5233235
Log P
2.5233247
Molar Refractivity
82.1935
Polarizability
25.596573
Polar Surface Area
68.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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