Molecule

ID:50316

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c13-11(14)8-3-4-10(12-6-8)16-7-9-2-1-5-15-9/h3-4,6,9H,1-2,5,7H2,(H,13,14)
InChIKey
KPSZPJTYJAGKSF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)OCC1CCCO1
Isomeric Smiles
c1(C(=O)O)cnc(OCC2OCCC2)cc1
Calculated Properties
JChem
Acid pKa
3.7709966
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.46560213
LogD (pH = 7.4)
-2.0086908
Log P
1.2685316
Molar Refractivity
56.1887
Polarizability
21.683468
Polar Surface Area
68.65
Rotatable Bonds
4
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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