Molecule

ID:13880

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅
Molecular Mass
267.27778
Exact Mass
267.11067265
Charge
0
InChI
InChI=1S/C13H17NO5/c1-8(2)19-11-6-4-3-5-9(11)12(16)14-10(7-15)13(17)18/h3-6,8,10,15H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKey
MUJFRZPEOVSUJB-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)c1ccccc1OC(C)C
Isomeric Smiles
c1(c(C(=O)NC(C(=O)O)CO)cccc1)OC(C)C
Calculated Properties
JChem
Acid pKa
3.4908056
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3374062
LogD (pH = 7.4)
-2.715001
Log P
0.66311145
Molar Refractivity
67.7859
Polarizability
26.10899
Polar Surface Area
95.86
Rotatable Bonds
6
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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