Molecule

ID:54206

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₂
Molecular Mass
268.73928
Exact Mass
268.09785547
Charge
0
InChI
InChI=1S/C13H16N2O2.ClH/c1-16-12-4-2-11(3-5-12)13(10-14)15-6-8-17-9-7-15;/h2-5,13H,6-9H2,1H3;1H
InChIKey
YWSMZWCTEAZODJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(N1CCOCC1)C#N.Cl
Isomeric Smiles
c1c(ccc(c1)C(N1CCOCC1)C#N)OC.Cl
Calculated Properties
JChem
Acid pKa
14.79582
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2849976
LogD (pH = 7.4)
1.2863421
Log P
1.2863593
Molar Refractivity
64.9476
Polarizability
25.220793
Polar Surface Area
45.49
Rotatable Bonds
3
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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