Molecule

ID:96166

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆ClF₃N₄O₂
Molecular Mass
342.6605496
Exact Mass
342.01313779
Charge
0
InChI
InChI=1S/C13H6ClF3N4O2/c14-12-9(6-18)10(13(15,16)17)5-11(20-12)19-7-2-1-3-8(4-7)21(22)23/h1-5H,(H,19,20)
InChIKey
LKMALRPALWFGOP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(cc1C(F)(F)F)Nc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1)Nc1cc(c(c(n1)Cl)C#N)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
14.81229
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.2881074
LogD (pH = 7.4)
4.2881074
Log P
4.2881074
Molar Refractivity
77.5869
Polarizability
27.231459
Polar Surface Area
94.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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