Molecule

ID:13063

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₅
Molecular Mass
295.33094
Exact Mass
295.14197278
Charge
0
InChI
InChI=1S/C15H21NO5/c1-10(2)7-8-21-12-5-3-11(4-6-12)14(18)16-13(9-17)15(19)20/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKey
ZWTAAMADYGOLCH-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)c1ccc(cc1)OCCC(C)C
Isomeric Smiles
c1c(ccc(c1)C(=O)NC(C(=O)O)CO)OCCC(C)C
Calculated Properties
JChem
Acid pKa
3.0803308
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.8882192
LogD (pH = 7.4)
-1.9636006
Log P
1.5006466
Molar Refractivity
77.0407
Polarizability
29.76217
Polar Surface Area
95.86
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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