Molecule

ID:40768

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₃O₂
Molecular Mass
261.66382
Exact Mass
261.03050419
Charge
0
InChI
InChI=1S/C12H8ClN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)
InChIKey
SFHZNPBFICHLCL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(Cc2ccc(cc2)Cl)c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)n(cc(c1=O)C#N)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
2.250355
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.41350645
LogD (pH = 7.4)
-0.43391633
Log P
1.5087615
Molar Refractivity
65.337
Polarizability
24.613064
Polar Surface Area
73.2
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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