Molecule

ID:62026

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c1-6(2)9-4-7(11-15-9)8(12)5-10(13)14-3/h4,6H,5H2,1-3H3
InChIKey
ILMGOMGTJWWEHQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1noc(c1)C(C)C
Isomeric Smiles
c1(noc(c1)C(C)C)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.319355
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4064023
LogD (pH = 7.4)
1.4012736
Log P
1.4064682
Molar Refractivity
52.7893
Polarizability
20.058523
Polar Surface Area
69.4
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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