Molecule

ID:67957

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅Cl₂F₃N₄
Molecular Mass
321.0854096
Exact Mass
319.9843362
Charge
0
InChI
InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2
InChIKey
QPZYPAMYHBOUTC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nn(c(c1)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1(nc(cc1N)C#N)c1c(cc(cc1Cl)C(F)(F)F)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6472979
LogD (pH = 7.4)
3.6473136
Log P
3.6473138
Molar Refractivity
69.3063
Polarizability
25.514238
Polar Surface Area
67.63
Rotatable Bonds
1
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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