Molecule

ID:19455

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₂
Molecular Mass
257.7564
Exact Mass
257.11825657
Charge
0
InChI
InChI=1S/C13H19NO2.ClH/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10;/h3-4,9-10,14H,5-8H2,1-2H3;1H
InChIKey
PPVDQDZWCKBSER-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C1CCNCC1.Cl
Isomeric Smiles
c1(cc(c(cc1)OC)OC)C1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4592172
LogD (pH = 7.4)
-0.8065494
Log P
1.7629682
Molar Refractivity
64.4054
Polarizability
25.291735
Polar Surface Area
30.49
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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