Molecule

ID:64534

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O
Molecular Mass
220.65496
Exact Mass
220.0403406
Charge
0
InChI
InChI=1S/C11H9ClN2O/c12-7-3-4-9-8(5-7)10(6-1-2-6)14-11(15)13-9/h3-6H,1-2H2,(H,13,14,15)
InChIKey
MKYOBEYCYMHIKA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(nc(=O)[nH]2)C1CC1
Isomeric Smiles
c1(nc(=O)[nH]c2c1cc(cc2)Cl)C1CC1
Calculated Properties
JChem
Acid pKa
10.232231
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3983462
LogD (pH = 7.4)
2.397747
Log P
2.3983538
Molar Refractivity
59.1616
Polarizability
21.878355
Polar Surface Area
41.46
Rotatable Bonds
1
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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