Molecule

ID:41625

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈Cl₂N₂
Molecular Mass
287.14342
Exact Mass
286.00645363
Charge
0
InChI
InChI=1S/C15H8Cl2N2/c16-11-6-4-10(5-7-11)13(8-18)12-2-1-3-15(17)14(12)9-19/h1-7,13H
InChIKey
VMQWGOLBETUUNR-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccc(c1C#N)Cl)c1ccc(cc1)Cl
Isomeric Smiles
c1(c(C(c2ccc(cc2)Cl)C#N)cccc1Cl)C#N
Calculated Properties
JChem
Acid pKa
10.817408
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.409917
LogD (pH = 7.4)
4.409753
Log P
4.409919
Molar Refractivity
76.3456
Polarizability
29.021338
Polar Surface Area
47.58
Rotatable Bonds
2
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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