Molecule

ID:61188

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-7-6-9(14)10(11(15)16-7)8(13)4-5-12(2)3/h4-6,10H,1-3H3/b5-4+
InChIKey
MSHRPAGNDWEUJF-SNAWJCMRSA-N
Canonic Smiles
CN(/C=C/C(=O)C1C(=O)OC(=CC1=O)C)C
Isomeric Smiles
C1(=O)C(C(=O)C=C(O1)C)C(=O)/C=C/N(C)C
Calculated Properties
JChem
Acid pKa
0.5086258
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.99988186
LogD (pH = 7.4)
-1.0783373
Log P
-0.9888486
Molar Refractivity
59.6862
Polarizability
21.8905
Polar Surface Area
63.68
Rotatable Bonds
3
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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