Molecule

ID:84202

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂N₃O
Molecular Mass
294.13606
Exact Mass
293.01226728
Charge
0
InChI
InChI=1S/C13H9Cl2N3O/c14-11-6-10(7-12(15)17-11)13(19)18-16-8-9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChIKey
WYNSVQJJKMRJOZ-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1ccccc1
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)N/N=C/c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
9.282553
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.393839
LogD (pH = 7.4)
3.3889
Log P
3.393906
Molar Refractivity
77.8108
Polarizability
28.33563
Polar Surface Area
54.35
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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