Molecule

ID:73244

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)
InChIKey
UMJHTFHIQDEGKB-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cc(CC=C)cc(c1O)OC
Isomeric Smiles
c1c(c(c(cc1CC=C)C(=O)NCCO)O)OC
Calculated Properties
JChem
Acid pKa
8.699345
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6445221
LogD (pH = 7.4)
1.6236992
Log P
1.6447943
Molar Refractivity
69.0568
Polarizability
25.89555
Polar Surface Area
78.79
Rotatable Bonds
6
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
References
Bioactivity
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