Molecule

ID:41853

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆Cl₂N₂
Molecular Mass
225.07404
Exact Mass
223.99080356
Charge
0
InChI
InChI=1S/C10H6Cl2N2/c11-9-2-1-8(10(12)4-9)3-7(5-13)6-14/h1-2,4,7H,3H2
InChIKey
XBROKFPGLALJQE-UHFFFAOYSA-N
Canonic Smiles
N#CC(Cc1ccc(cc1Cl)Cl)C#N
Isomeric Smiles
c1(c(CC(C#N)C#N)ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
8.441114
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1137402
LogD (pH = 7.4)
3.0770938
Log P
3.1142287
Molar Refractivity
55.8265
Polarizability
21.16875
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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