Molecule

ID:45809

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉NO₃
Molecular Mass
213.27346
Exact Mass
213.13649347
Charge
0
InChI
InChI=1S/C11H19NO3/c1-8(2)6-10(13)12-5-3-4-9(7-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKey
KXYNKCSURBGGRR-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)N1CCCC(C1)C(=O)O)C
Isomeric Smiles
N1(C(=O)CC(C)C)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.6359286
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15939061
LogD (pH = 7.4)
-1.6178341
Log P
1.0782055
Molar Refractivity
56.2637
Polarizability
22.019754
Polar Surface Area
57.61
Rotatable Bonds
3
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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