Molecule

ID:41794

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₃N₃
Molecular Mass
298.55514
Exact Mass
296.96273025
Charge
0
InChI
InChI=1S/C12H6Cl3N3/c13-7-1-2-8(10(14)5-7)9(6-16)11-3-4-12(15)18-17-11/h1-5,9H
InChIKey
FAOVXZQPGCBKSJ-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cc1Cl)Cl)c1ccc(nn1)Cl
Isomeric Smiles
c1(C(c2nnc(cc2)Cl)C#N)c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.232556
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.566372
LogD (pH = 7.4)
3.5601187
Log P
3.5664523
Molar Refractivity
73.8245
Polarizability
27.441273
Polar Surface Area
49.57
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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