Molecule

ID:17126

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-15-12-5-2-6-13(8-12)16-10-11-4-3-7-14-9-11/h2,5-6,8,11,14H,3-4,7,9-10H2,1H3
InChIKey
XUBAZFXZDGWJEM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)OCC1CCCNC1
Isomeric Smiles
c1(cc(ccc1)OC)OCC1CCCNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4180683
LogD (pH = 7.4)
-0.76048106
Log P
1.803819
Molar Refractivity
63.86
Polarizability
25.370636
Polar Surface Area
30.49
Rotatable Bonds
4
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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