Molecule

ID:46746

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₂
Molecular Mass
257.7564
Exact Mass
257.11825657
Charge
0
InChI
InChI=1S/C13H19NO2.ClH/c1-2-15-12-4-3-5-13(8-12)16-10-11-6-7-14-9-11;/h3-5,8,11,14H,2,6-7,9-10H2,1H3;1H
InChIKey
GTYHXEJTKRDVKT-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)OCC1CNCC1.Cl
Isomeric Smiles
N1CC(COc2cc(OCC)ccc2)CC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5235149
LogD (pH = 7.4)
-1.364905
Log P
1.7160583
Molar Refractivity
64.0076
Polarizability
25.370474
Polar Surface Area
30.49
Rotatable Bonds
5
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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