Molecule

ID:14560

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c12-9(4-1-5-10(13)14)11-7-8-3-2-6-15-8/h2-3,6H,1,4-5,7H2,(H,11,12)(H,13,14)
InChIKey
CJYCAWXLOMTTSY-UHFFFAOYSA-N
Canonic Smiles
O=C(NCc1ccco1)CCCC(=O)O
Isomeric Smiles
c1(CNC(=O)CCCC(=O)O)ccco1
Calculated Properties
JChem
Acid pKa
4.231146
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0417179
LogD (pH = 7.4)
-2.7644875
Log P
0.24753891
Molar Refractivity
51.8604
Polarizability
20.064753
Polar Surface Area
79.54
Rotatable Bonds
6
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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