Molecule

ID:65845

General Information
Structure
Molecular Formula
C₁₂H₁₉N₃O
Molecular Mass
221.29876
Exact Mass
221.15281224
Charge
0
InChI
InChI=1S/C12H19N3O/c1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2/h3-4,9H,5-8,13H2,1-2H3
InChIKey
LUYPGLRYFIVYTH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1N)N1CCN(CC1)C
Isomeric Smiles
c1(cc(ccc1N)N1CCN(CC1)C)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7761179
LogD (pH = 7.4)
0.30315328
Log P
0.94181204
Molar Refractivity
67.7003
Polarizability
25.130587
Polar Surface Area
41.73
Rotatable Bonds
2
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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