Molecule

ID:31334

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O
Molecular Mass
221.29876
Exact Mass
221.15281224
Charge
0
InChI
InChI=1S/C12H19N3O/c13-11-3-1-2-4-12(11)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2
InChIKey
YZRHRBADADYIFX-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccccc1N
Isomeric Smiles
N1(c2c(N)cccc2)CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7473673
LogD (pH = 7.4)
-0.0466208
Log P
0.4093813
Molar Refractivity
67.5294
Polarizability
25.074596
Polar Surface Area
52.73
Rotatable Bonds
3
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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