Molecule

ID:70992

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClN₃O₂
Molecular Mass
273.67452
Exact Mass
273.03050419
Charge
0
InChI
InChI=1S/C13H8ClN3O2/c14-11-6-5-8(15-16-11)7-17-12(18)9-3-1-2-4-10(9)13(17)19/h1-6H,7H2
InChIKey
USJYLXOIXHYZKF-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2ccc(nn2)Cl)C(=O)c2c1cccc2
Isomeric Smiles
C1(=O)N(C(=O)c2ccccc12)Cc1ccc(nn1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.349823
LogD (pH = 7.4)
1.3498236
Log P
1.3498236
Molar Refractivity
71.8744
Polarizability
25.808208
Polar Surface Area
63.16
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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