Molecule

ID:11447

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅
Molecular Mass
267.27778
Exact Mass
267.11067265
Charge
0
InChI
InChI=1S/C13H17NO5/c1-3-19-10-6-4-9(5-7-10)12(16)14-11(8(2)15)13(17)18/h4-8,11,15H,3H2,1-2H3,(H,14,16)(H,17,18)
InChIKey
BXTMOOUVMOFGQA-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(=O)NC(C(=O)O)C(O)C
Isomeric Smiles
N(C(C(=O)O)C(O)C)C(=O)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
3.1855583
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.6277813
LogD (pH = 7.4)
-2.7848456
Log P
0.66311145
Molar Refractivity
67.7859
Polarizability
26.10657
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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