Molecule

ID:28357

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-9(13)10-7-14-15(8-10)11-3-5-12(16-2)6-4-11/h3-9H,13H2,1-2H3
InChIKey
IBFYMNWMDGFULN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1ncc(c1)C(N)C
Isomeric Smiles
n1(ncc(c1)C(N)C)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5179428
LogD (pH = 7.4)
-0.41268322
Log P
1.4437366
Molar Refractivity
63.7751
Polarizability
25.13633
Polar Surface Area
53.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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