Molecule

ID:113436

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂O
Molecular Mass
256.68706
Exact Mass
256.0403406
Charge
0
InChI
InChI=1S/C14H9ClN2O/c15-11-6-4-10(5-7-11)14-16-12(9-18)13-3-1-2-8-17(13)14/h1-9H
InChIKey
WMDCWTLEGLJZAU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nc(n2c1cccc2)c1ccc(cc1)Cl
Isomeric Smiles
n1c(n2c(c1C=O)cccc2)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1873236
LogD (pH = 7.4)
3.4231637
Log P
3.4272661
Molar Refractivity
82.4419
Polarizability
27.991442
Polar Surface Area
34.37
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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