Molecule

ID:69591

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₄
Molecular Mass
187.19312
Exact Mass
187.0844579
Charge
0
InChI
InChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5H,3-4,9H2,1-2H3
InChIKey
WDTWMEZMHUEZKH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=CN)C(=O)OCC
Isomeric Smiles
C(=O)(C(=CN)C(=O)OCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36466768
LogD (pH = 7.4)
0.36466768
Log P
0.36466768
Molar Refractivity
46.0363
Polarizability
17.980991
Polar Surface Area
78.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
Acid pKa
18.81968
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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