Molecule

ID:47762

General Information
Structure
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-11(6-7-12)9-4-2-8(10)3-5-9/h2-5,12H,6-7,10H2,1H3
InChIKey
GJMFIOIYHBJNOY-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1)N)C
Isomeric Smiles
c1(N(CCO)C)ccc(N)cc1
Calculated Properties
JChem
Acid pKa
15.579821
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.035497542
LogD (pH = 7.4)
0.54614365
Log P
0.5622617
Molar Refractivity
51.4793
Polarizability
18.749187
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
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Molecule Details
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References
Bioactivity
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