Molecule

ID:57791

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-8-2-4-9(5-3-8)12-10(14)11(15)16-7-6-13/h2-5,13H,6-7H2,1H3,(H,12,14)
InChIKey
KIZKNZFJTXPVKL-UHFFFAOYSA-N
Canonic Smiles
OCCOC(=O)C(=O)Nc1ccc(cc1)C
Isomeric Smiles
C(=O)(C(=O)OCCO)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.906452
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3730955
LogD (pH = 7.4)
1.3729686
Log P
1.3730971
Molar Refractivity
58.8185
Polarizability
22.092762
Polar Surface Area
75.63
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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