Molecule

ID:50544

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O
Molecular Mass
232.66566
Exact Mass
232.0403406
Charge
0
InChI
InChI=1S/C12H9ClN2O/c13-9-6-7-14-11(8-9)12(16)15-10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKey
OXCAWSPZTRRBLP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccnc(c1)C(=O)Nc1ccccc1
Isomeric Smiles
c1cnc(cc1Cl)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.206375
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8373528
LogD (pH = 7.4)
2.8373468
Log P
2.8373532
Molar Refractivity
63.8674
Polarizability
23.920273
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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