Molecule

ID:33734

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃NO₃
Molecular Mass
289.36942
Exact Mass
289.1677936
Charge
0
InChI
InChI=1S/C17H23NO3/c1-13-4-3-9-18(11-13)12-15-10-14(6-8-17(19)20)5-7-16(15)21-2/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H,19,20)/b8-6+
InChIKey
IRLOHWFXLGDKOU-SOFGYWHQSA-N
Canonic Smiles
COc1ccc(cc1CN1CCCC(C1)C)/C=C/C(=O)O
Isomeric Smiles
c1(CN2CC(CCC2)C)c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.7694829
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.39939043
LogD (pH = 7.4)
0.39423156
Log P
0.4035871
Molar Refractivity
84.6794
Polarizability
32.39274
Polar Surface Area
49.77
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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