Molecule

ID:127385

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKey
UWAZSQUZHSRNTR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)C=C(C1=O)C(C)C
Isomeric Smiles
CC(C)C1=CC(=O)N(C1=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2509336
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.84069765
LogD (pH = 7.4)
-2.5682552
Log P
0.42990744
Molar Refractivity
52.5388
Polarizability
20.07729
Polar Surface Area
74.68
Rotatable Bonds
4
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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