Molecule

ID:57393

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₂
Molecular Mass
169.2209
Exact Mass
169.11027873
Charge
0
InChI
InChI=1S/C9H15NO2/c1-11-6-3-5-10-8-9-4-2-7-12-9/h2,4,7,10H,3,5-6,8H2,1H3
InChIKey
NJEHMJMQTGYMLV-UHFFFAOYSA-N
Canonic Smiles
COCCCNCc1ccco1
Isomeric Smiles
c1cc(oc1)CNCCCOC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1808407
LogD (pH = 7.4)
-0.49939615
Log P
0.6048255
Molar Refractivity
47.6058
Polarizability
18.614923
Polar Surface Area
34.4
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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