Molecule

ID:41254

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆Cl₂N₄
Molecular Mass
253.08744
Exact Mass
251.99695157
Charge
0
InChI
InChI=1S/C10H6Cl2N4/c11-8-2-1-7(3-9(8)12)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2
InChIKey
LIBPJAAKKFAEAT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1(c(c(cn1)C#N)N)c1ccc(c(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3834686
LogD (pH = 7.4)
2.383613
Log P
2.383615
Molar Refractivity
63.7046
Polarizability
24.175446
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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