Molecule

ID:34347

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3
InChIKey
UWMCHDDHXMFKMA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)CN)OC
Isomeric Smiles
c1(cc(c(cc1)OC)CN)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0879326
LogD (pH = 7.4)
-0.6974126
Log P
0.78367174
Molar Refractivity
47.4578
Polarizability
18.72418
Polar Surface Area
44.48
Rotatable Bonds
3
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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