Molecule

ID:21171

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₂
Molecular Mass
257.7564
Exact Mass
257.11825657
Charge
0
InChI
InChI=1S/C13H19NO2.ClH/c1-15-12-3-2-4-13(9-12)16-8-6-11-5-7-14-10-11;/h2-4,9,11,14H,5-8,10H2,1H3;1H
InChIKey
ZRSCYCZEIOOJJE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)OCCC1CNCC1.Cl
Isomeric Smiles
C1C(CNC1)CCOc1cccc(c1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4788641
LogD (pH = 7.4)
-1.4138471
Log P
1.7622622
Molar Refractivity
63.9588
Polarizability
25.37065
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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