Molecule

ID:37664

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O
Molecular Mass
222.67084
Exact Mass
222.05599066
Charge
0
InChI
InChI=1S/C11H11ClN2O/c12-7-1-2-11(15)14-10-5-3-9(8-13)4-6-10/h3-6H,1-2,7H2,(H,14,15)
InChIKey
RCFZGBXDYJPYFR-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)Nc1ccc(cc1)C#N
Isomeric Smiles
N#Cc1ccc(NC(=O)CCCCl)cc1
Calculated Properties
JChem
Acid pKa
13.8954
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1300702
LogD (pH = 7.4)
2.13007
Log P
2.1300702
Molar Refractivity
60.8502
Polarizability
22.554398
Polar Surface Area
52.89
Rotatable Bonds
4
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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