Molecule

ID:114132

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-2-12-9-3-5-10(6-4-9)13-8-7-11/h3-6H,2,7-8,11H2,1H3
InChIKey
JGSWBHOLQPOFDV-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc(cc1)OCC
Isomeric Smiles
c1(ccc(cc1)OCCN)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7438705
LogD (pH = 7.4)
-0.63823223
Log P
1.2177274
Molar Refractivity
51.6828
Polarizability
20.571093
Polar Surface Area
44.48
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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