Molecule

ID:79557

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-4-6-11-12(16)8-7-10(9(3)15)13(11)14-5-2/h7-8,14,16H,4-6H2,1-3H3
InChIKey
UEUBXQBWTJARQS-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(O)ccc(c1NCC)C(=O)C
Isomeric Smiles
N(c1c(c(ccc1C(=O)C)O)CCC)CC
Calculated Properties
JChem
Acid pKa
8.303318
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.10833
LogD (pH = 7.4)
3.0586672
Log P
3.1094728
Molar Refractivity
67.6273
Polarizability
24.935892
Polar Surface Area
49.33
Rotatable Bonds
5
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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