Molecule

ID:46558

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O₂
Molecular Mass
270.75516
Exact Mass
270.11350554
Charge
0
InChI
InChI=1S/C13H18N2O2.ClH/c1-10(16)15-12-3-2-4-13(7-12)17-9-11-5-6-14-8-11;/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,16);1H
InChIKey
YDYSETXYTTZKKZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)OCC1CNCC1.Cl
Isomeric Smiles
C(=O)(Nc1cc(OCC2CNCC2)ccc1)C.Cl
Calculated Properties
JChem
Acid pKa
13.943712
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.484941
LogD (pH = 7.4)
-2.3263261
Log P
0.75463194
Molar Refractivity
67.6588
Polarizability
25.887526
Polar Surface Area
50.36
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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