Molecule

ID:39633

General Information
Structure
Molecular Formula
C₁₃H₁₇ClN₂O₂
Molecular Mass
268.73928
Exact Mass
268.09785547
Charge
0
InChI
InChI=1S/C13H17ClN2O2/c14-6-5-13(17)15-11-1-3-12(4-2-11)16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
InChIKey
MYQDHBJKARHZSN-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccc(cc1)N1CCOCC1
Isomeric Smiles
N1(c2ccc(NC(=O)CCCl)cc2)CCOCC1
Calculated Properties
JChem
Acid pKa
15.700782
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8748406
LogD (pH = 7.4)
1.874856
Log P
1.8748561
Molar Refractivity
73.8767
Polarizability
27.364616
Polar Surface Area
41.57
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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