Molecule

ID:40991

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Cl₂F₃N₂
Molecular Mass
331.1199896
Exact Mass
329.99383825
Charge
0
InChI
InChI=1S/C14H7Cl2F3N2/c15-10-3-1-8(2-4-10)11(6-20)13-12(16)5-9(7-21-13)14(17,18)19/h1-5,7,11H
InChIKey
CSEYHSQJQFNHOT-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccc(cc1)Cl
Isomeric Smiles
c1(cc(c(nc1)C(c1ccc(cc1)Cl)C#N)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.07987
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.599828
LogD (pH = 7.4)
4.5989428
Log P
4.5998487
Molar Refractivity
74.0688
Polarizability
27.540087
Polar Surface Area
36.68
Rotatable Bonds
3
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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