Molecule

ID:16828

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c12-7-1-4-11-8-9-2-5-10-6-3-9/h2-3,5-6,11-12H,1,4,7-8H2
InChIKey
JCRHBJDXSHWFLX-UHFFFAOYSA-N
Canonic Smiles
OCCCNCc1ccncc1
Isomeric Smiles
c1(CNCCCO)ccncc1
Calculated Properties
JChem
Acid pKa
15.933823
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.3980646
LogD (pH = 7.4)
-2.0026412
Log P
-0.31622005
Molar Refractivity
48.3068
Polarizability
18.936546
Polar Surface Area
45.15
Rotatable Bonds
5
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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