Molecule

ID:40993

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇ClF₃N₃O₂
Molecular Mass
341.6724896
Exact Mass
341.01788882
Charge
0
InChI
InChI=1S/C14H7ClF3N3O2/c15-12-5-9(14(16,17)18)7-20-13(12)11(6-19)8-1-3-10(4-2-8)21(22)23/h1-5,7,11H
InChIKey
QKHYZVNJBQELIN-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c(nc1)C(c1ccc(cc1)[N+](=O)[O-])C#N)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.28391
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.9357066
LogD (pH = 7.4)
3.9301558
Log P
3.9357884
Molar Refractivity
76.5887
Polarizability
27.657103
Polar Surface Area
82.5
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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