Molecule

ID:89389

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3
InChIKey
XPKFTIYOZUJAGA-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)N)OCC
Isomeric Smiles
Nc1c(ccc(c1)OCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5318474
LogD (pH = 7.4)
1.5424563
Log P
1.5425932
Molar Refractivity
53.182
Polarizability
20.185026
Polar Surface Area
44.48
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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