Molecule

ID:45628

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c13-10(9-5-3-7-16-9)12-6-2-1-4-8(12)11(14)15/h3,5,7-8H,1-2,4,6H2,(H,14,15)
InChIKey
ZNIKCBOCEIJMLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)c1ccco1
Isomeric Smiles
N1(C(=O)c2occc2)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.7508433
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8778928
LogD (pH = 7.4)
-2.4124787
Log P
0.8717906
Molar Refractivity
55.2926
Polarizability
20.98743
Polar Surface Area
70.75
Rotatable Bonds
2
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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