Molecule

ID:50917

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-3-11(14-6-1)10-4-5-12-13(9-10)16-8-2-7-15-12/h4-5,9,11,14H,1-3,6-8H2
InChIKey
SNPSPEIXROBWHN-UHFFFAOYSA-N
Canonic Smiles
C1COc2c(OC1)cc(cc2)C1CCCN1
Isomeric Smiles
c12cc(C3NCCC3)ccc1OCCCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6628458
LogD (pH = 7.4)
-1.2489182
Log P
1.5702515
Molar Refractivity
62.34
Polarizability
24.63541
Polar Surface Area
30.49
Rotatable Bonds
1
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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