Molecule

ID:62513

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅
Molecular Mass
227.21392
Exact Mass
227.07937252
Charge
0
InChI
InChI=1S/C10H13NO5/c1-14-9-6-8(16-11-9)4-3-7(12)5-10(13)15-2/h6H,3-5H2,1-2H3
InChIKey
OEPNIDRWRCZFDM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)CCc1onc(c1)OC
Isomeric Smiles
n1c(cc(o1)CCC(=O)CC(=O)OC)OC
Calculated Properties
JChem
Acid pKa
10.421543
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2220643
LogD (pH = 7.4)
1.2216567
Log P
0.9887361
Molar Refractivity
54.8811
Polarizability
20.87965
Polar Surface Area
78.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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