Molecule

ID:47586

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-11(6-7-12)9-5-3-2-4-8(9)10/h2-5,12H,6-7,10H2,1H3
InChIKey
PGHNSQXARUHJTQ-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccccc1N)C
Isomeric Smiles
c1(N(CCO)C)c(N)cccc1
Calculated Properties
JChem
Acid pKa
15.579746
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5414524
LogD (pH = 7.4)
0.56199336
Log P
0.5622617
Molar Refractivity
51.4793
Polarizability
18.750818
Polar Surface Area
49.49
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
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References
Bioactivity
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