Molecule

ID:21786

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₃
Molecular Mass
273.32696
Exact Mass
273.13649347
Charge
0
InChI
InChI=1S/C16H19NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,17,18)(H,19,20)
InChIKey
DKMDZFHQFSGALS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)NCCC1=CCCCC1
Isomeric Smiles
c1(c(C(=O)O)cccc1)C(=O)NCCC1=CCCCC1
Calculated Properties
JChem
Acid pKa
3.6640227
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9468721
LogD (pH = 7.4)
-0.5391605
Log P
2.7804637
Molar Refractivity
78.5623
Polarizability
29.252441
Polar Surface Area
66.4
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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