Molecule

ID:113317

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h1-2,6-7,9-10H,3-5H2,(H,14,15)
InChIKey
OEHPDRUJDIEYEF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)C2C(C1=O)C1CC2C=C1
Isomeric Smiles
N1(C(=O)C2C(C1=O)C1C=CC2C1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.132766
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.622104
LogD (pH = 7.4)
-3.31765
Log P
-0.23959349
Molar Refractivity
58.3215
Polarizability
22.309187
Polar Surface Area
74.68
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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