Molecule

ID:29249

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₂
Molecular Mass
223.31134
Exact Mass
223.15722892
Charge
0
InChI
InChI=1S/C13H21NO2/c1-3-14-11-12-5-7-13(8-6-12)16-10-9-15-4-2/h5-8,14H,3-4,9-11H2,1-2H3
InChIKey
BGMUVOKVJHDCLS-UHFFFAOYSA-N
Canonic Smiles
CCNCc1ccc(cc1)OCCOCC
Isomeric Smiles
c1(ccc(cc1)CNCC)OCCOCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1535654
LogD (pH = 7.4)
-0.19232528
Log P
2.0405638
Molar Refractivity
66.3099
Polarizability
26.115587
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
No Data Available
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Molecule Details
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References
Bioactivity
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