Molecule

ID:11664

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₆
Molecular Mass
281.2613
Exact Mass
281.08993721
Charge
0
InChI
InChI=1S/C13H15NO6/c1-2-19-8(15)5-14-6-13-4-3-7(20-13)9(12(17)18)10(13)11(14)16/h3-4,7,9-10H,2,5-6H2,1H3,(H,17,18)
InChIKey
HLRQJAXOZIIORA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CN1CC23C(C1=O)C(C(O2)C=C3)C(=O)O
Isomeric Smiles
C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
3.7404869
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.6234753
LogD (pH = 7.4)
-4.1524916
Log P
-0.8637857
Molar Refractivity
65.5538
Polarizability
25.63892
Polar Surface Area
93.14
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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