Molecule

ID:103192

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₅
Molecular Mass
217.2191
Exact Mass
217.09502259
Charge
0
InChI
InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
InChIKey
ISOLMABRZPQKOV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)OCC)/N=C(\O)/C
Isomeric Smiles
CCOC(=O)C(/N=C(/C)\O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.4253836
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.48557204
LogD (pH = 7.4)
0.20229451
Log P
0.49069723
Molar Refractivity
50.9844
Polarizability
20.164452
Polar Surface Area
85.19
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
References
Bioactivity
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