Molecule

ID:54274

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H16N2O2.ClH/c13-12(15)9-10-3-1-2-4-11(10)14-5-7-16-8-6-14;/h1-4H,5-9H2,(H2,13,15);1H
InChIKey
KAGOHFHDUKOYGN-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cc1ccccc1N1CCOCC1.Cl
Isomeric Smiles
C(=O)(Cc1ccccc1N1CCOCC1)N.Cl
Calculated Properties
JChem
Acid pKa
16.39837
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6935839
LogD (pH = 7.4)
0.69359475
Log P
0.6935949
Molar Refractivity
62.6909
Polarizability
23.688875
Polar Surface Area
55.56
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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