Molecule

ID:8914

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅ClF₃N₃O₃
Molecular Mass
319.6239096
Exact Mass
318.99715338
Charge
0
InChI
InChI=1S/C11H5ClF3N3O3/c12-10(19)8-5-16-17(9(8)11(13,14)15)6-1-3-7(4-2-6)18(20)21/h1-5H
InChIKey
PDHQPPLHVFKVOQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)Cl
Isomeric Smiles
c1cc(ccc1n1c(c(cn1)C(=O)Cl)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9878092
LogD (pH = 7.4)
2.9878106
Log P
2.9878106
Molar Refractivity
68.7103
Polarizability
24.533377
Polar Surface Area
80.71
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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