Molecule

ID:57341

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKey
AJFVLYLOGPQKGZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)Nc1ccccc1C(=O)C
Isomeric Smiles
C(=O)(CCC(=O)O)Nc1c(cccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
3.9469209
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.3170377
LogD (pH = 7.4)
-1.945254
Log P
1.2434665
Molar Refractivity
62.2171
Polarizability
23.195177
Polar Surface Area
83.47
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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