Molecule

ID:38469

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₅NO₄
Molecular Mass
259.3419
Exact Mass
259.17835829
Charge
0
InChI
InChI=1S/C13H25NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)
InChIKey
PGJIJHNIIQRRGV-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(CCCCCC)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.299639
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9893023
LogD (pH = 7.4)
0.250927
Log P
3.214183
Molar Refractivity
68.2983
Polarizability
27.126339
Polar Surface Area
75.63
Rotatable Bonds
9
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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