Molecule

ID:77958

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₂
Molecular Mass
193.2423
Exact Mass
193.11027873
Charge
0
InChI
InChI=1S/C11H15NO2/c13-9-10-2-1-3-11(8-10)12-4-6-14-7-5-12/h1-3,8,13H,4-7,9H2
InChIKey
MXBVALXTJZMIJB-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)N1CCOCC1
Isomeric Smiles
N1(c2cccc(c2)CO)CCOCC1
Calculated Properties
JChem
Acid pKa
15.099799
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0954218
LogD (pH = 7.4)
1.0954392
Log P
1.0954394
Molar Refractivity
56.377
Polarizability
21.25067
Polar Surface Area
32.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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