Molecule

ID:84227

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁Cl₂N₃
Molecular Mass
292.16324
Exact Mass
291.03300273
Charge
0
InChI
InChI=1S/C14H11Cl2N3/c1-9-6-13(19-14(16)12(9)7-17)18-8-10-2-4-11(15)5-3-10/h2-6H,8H2,1H3,(H,18,19)
InChIKey
IKTJICJMIODQBJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(nc1Cl)NCc1ccc(cc1)Cl
Isomeric Smiles
n1c(c(c(cc1NCc1ccc(cc1)Cl)C)C#N)Cl
Calculated Properties
JChem
Acid pKa
19.25984
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3450646
LogD (pH = 7.4)
4.345066
Log P
4.345066
Molar Refractivity
80.4547
Polarizability
29.424974
Polar Surface Area
48.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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