Molecule

ID:29653

General Information
Structure
Molecular Formula
C₁₃H₂₁NO₂
Molecular Mass
223.31134
Exact Mass
223.15722892
Charge
0
InChI
InChI=1S/C13H21NO2/c1-12-4-6-13(7-5-12)16-11-9-14-8-3-10-15-2/h4-7,14H,3,8-11H2,1-2H3
InChIKey
OTSDFBLQESXQMF-UHFFFAOYSA-N
Canonic Smiles
COCCCNCCOc1ccc(cc1)C
Isomeric Smiles
c1(ccc(cc1)C)OCCNCCCOC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2017641
LogD (pH = 7.4)
-0.1423122
Log P
1.9775767
Molar Refractivity
66.1957
Polarizability
26.041433
Polar Surface Area
30.49
Rotatable Bonds
8
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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