Molecule

ID:46031

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-12-8-3-2-4-9(5-8)13-10-6-11-7-10/h2-5,10-11H,6-7H2,1H3
InChIKey
QRHBRUDGTZWRJB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)OC1CNC1
Isomeric Smiles
N1CC(Oc2cc(OC)ccc2)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6623348
LogD (pH = 7.4)
-0.008644667
Log P
1.181742
Molar Refractivity
49.41
Polarizability
19.842077
Polar Surface Area
30.49
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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