Molecule

ID:33736

General Information
Structure
Molecular Formula
C₁₇H₂₃NO₃
Molecular Mass
289.36942
Exact Mass
289.1677936
Charge
0
InChI
InChI=1S/C17H23NO3/c1-13-5-3-4-10-18(13)12-15-11-14(7-9-17(19)20)6-8-16(15)21-2/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,19,20)/b9-7+
InChIKey
RTOZCLWZMGDZBM-VQHVLOKHSA-N
Canonic Smiles
COc1ccc(cc1CN1CCCCC1C)/C=C/C(=O)O
Isomeric Smiles
N1(Cc2c(ccc(/C=C/C(=O)O)c2)OC)C(C)CCCC1
Calculated Properties
JChem
Acid pKa
3.6666272
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.45214227
LogD (pH = 7.4)
0.4442643
Log P
0.4553563
Molar Refractivity
84.6266
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
No Data Available
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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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