Molecule

ID:30227

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5H,6-7,10H2,1H3
InChIKey
YXRCDWIZAGWUBL-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc(cc1)OC
Isomeric Smiles
c1(ccc(cc1)OCCN)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1006784
LogD (pH = 7.4)
-0.9950402
Log P
0.8609195
Molar Refractivity
46.9342
Polarizability
18.728556
Polar Surface Area
44.48
Rotatable Bonds
4
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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