Molecule

ID:33731

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₃
Molecular Mass
275.34284
Exact Mass
275.15214354
Charge
0
InChI
InChI=1S/C16H21NO3/c1-20-15-7-5-13(6-8-16(18)19)11-14(15)12-17-9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,19)/b8-6+
InChIKey
PQDWBZGKOXNMSZ-SOFGYWHQSA-N
Canonic Smiles
COc1ccc(cc1CN1CCCCC1)/C=C/C(=O)O
Isomeric Smiles
c1(CN2CCCCC2)c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.7693708
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.036234345
LogD (pH = 7.4)
0.019215835
Log P
0.040088665
Molar Refractivity
80.2078
Polarizability
30.55089
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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