Molecule

ID:101340

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11H,5-9,13H2
InChIKey
RYSYBWINUIGVGZ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccccc1OC1CCOCC1
Isomeric Smiles
c1(OC2CCOCC2)c(CN)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9923817
LogD (pH = 7.4)
-0.6538521
Log P
0.90252906
Molar Refractivity
59.4701
Polarizability
23.53919
Polar Surface Area
44.48
Rotatable Bonds
3
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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