Molecule

ID:43957

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O
Molecular Mass
220.65496
Exact Mass
220.0403406
Charge
0
InChI
InChI=1S/C11H9ClN2O/c12-9-1-3-10(4-2-9)14-6-5-8(7-13)11(14)15/h1-4,8H,5-6H2
InChIKey
OKPAZZYGDHLPBU-UHFFFAOYSA-N
Canonic Smiles
N#CC1CCN(C1=O)c1ccc(cc1)Cl
Isomeric Smiles
c1cc(ccc1N1C(=O)C(CC1)C#N)Cl
Calculated Properties
JChem
Acid pKa
8.830825
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6984973
LogD (pH = 7.4)
1.6830722
Log P
1.6986977
Molar Refractivity
57.008
Polarizability
21.738565
Polar Surface Area
44.1
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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