Molecule

ID:114371

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₄
Molecular Mass
244.67966
Exact Mass
244.05157399
Charge
0
InChI
InChI=1S/C12H9ClN4/c1-8-3-2-4-9(7-8)12-15-14-11-6-5-10(13)16-17(11)12/h2-7H,1H3
InChIKey
CYXIEKHYQSGBEC-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1nnc2n1nc(Cl)cc2
Isomeric Smiles
n12c(nnc1ccc(n2)Cl)c1cc(ccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.054904
LogD (pH = 7.4)
3.054934
Log P
3.0549345
Molar Refractivity
89.9987
Polarizability
25.487549
Polar Surface Area
43.08
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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