Molecule

ID:14654

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-9-8-12(13(15)16)10(2)14(9)11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,15,16)
InChIKey
AAVGWKKJNWJABL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(c1C)C1CCCCC1)C
Isomeric Smiles
n1(C2CCCCC2)c(c(cc1C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3908145
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0364271
LogD (pH = 7.4)
-0.272437
Log P
3.132782
Molar Refractivity
64.2833
Polarizability
24.135014
Polar Surface Area
42.23
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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