Molecule

ID:47217

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H16N2O2.ClH/c1-9(15)14-10-3-2-4-11(7-10)16-12-5-6-13-8-12;/h2-4,7,12-13H,5-6,8H2,1H3,(H,14,15);1H
InChIKey
YZTVIRGWJCTKFK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)OC1CNCC1.Cl
Isomeric Smiles
C(=O)(Nc1cc(OC2CCNC2)ccc1)C.Cl
Calculated Properties
JChem
Acid pKa
13.941147
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5930886
LogD (pH = 7.4)
-2.1005511
Log P
0.63708335
Molar Refractivity
62.6752
Polarizability
24.046598
Polar Surface Area
50.36
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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