Molecule

ID:83011

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅
Molecular Mass
213.18734
Exact Mass
213.06372246
Charge
0
InChI
InChI=1S/C9H11NO5/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h6H,3-4H2,1-2H3
InChIKey
FTSVKFGREWPODP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)C(C(=O)OCC)C#N
Isomeric Smiles
N#CC(C(=O)C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
1.1519823
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.9414091
LogD (pH = 7.4)
-0.94303405
Log P
0.9894675
Molar Refractivity
48.6402
Polarizability
18.958628
Polar Surface Area
93.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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