Molecule

ID:16118

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O
Molecular Mass
220.65496
Exact Mass
220.0403406
Charge
0
InChI
InChI=1S/C11H9ClN2O/c12-7-11(15)14-9-3-4-10-8(6-9)2-1-5-13-10/h1-6H,7H2,(H,14,15)
InChIKey
KIDJEPGWKAUPNX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc2c(c1)cccn2
Isomeric Smiles
C(=O)(Nc1cc2c(nccc2)cc1)CCl
Calculated Properties
JChem
Acid pKa
13.450176
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8681052
LogD (pH = 7.4)
1.9054545
Log P
1.9059546
Molar Refractivity
59.5955
Polarizability
23.633865
Polar Surface Area
41.99
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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