Molecule

ID:113420

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₂
Molecular Mass
193.2423
Exact Mass
193.11027873
Charge
0
InChI
InChI=1S/C11H15NO2/c13-9-8-12-7-6-11(14)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
InChIKey
WOKDIEGSCRUAHU-UHFFFAOYSA-N
Canonic Smiles
OCCNCCC(=O)c1ccccc1
Isomeric Smiles
C(=O)(c1ccccc1)CCNCCO
Calculated Properties
JChem
Acid pKa
15.367578
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.453715
LogD (pH = 7.4)
-0.98519266
Log P
0.5862546
Molar Refractivity
55.5868
Polarizability
21.732061
Polar Surface Area
49.33
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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