Molecule

ID:11616

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-16-13-6-5-11(8-14(13)17-2)9-15-10-12-4-3-7-18-12/h3-8,15H,9-10H2,1-2H3
InChIKey
WYWLCPVYGDMKJB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CNCc2ccco2)ccc1OC
Isomeric Smiles
c1(c(ccc(c1)CNCc1occc1)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12132428
LogD (pH = 7.4)
1.5555326
Log P
2.0009718
Molar Refractivity
69.2359
Polarizability
27.0247
Polar Surface Area
43.63
Rotatable Bonds
6
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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