Molecule

ID:11619

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-15-12-6-5-10(8-13(12)16-2)14-9-11-4-3-7-17-11/h3-8,14H,9H2,1-2H3
InChIKey
UZZVBYZSDQDKBX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NCc2ccco2)ccc1OC
Isomeric Smiles
c1ccoc1CNc1ccc(c(c1)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9072678
LogD (pH = 7.4)
1.9152979
Log P
1.9154012
Molar Refractivity
66.1817
Polarizability
24.805607
Polar Surface Area
43.63
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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