Molecule

ID:31358

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-10-8-11(14)2-3-12(10)15-13(17)9-16-4-6-18-7-5-16/h2-3,8H,4-7,9,14H2,1H3,(H,15,17)
InChIKey
ICIRQQCLYMQVPI-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1C)N)CN1CCOCC1
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)C)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.205107
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.37887013
LogD (pH = 7.4)
0.5655485
Log P
0.5684497
Molar Refractivity
73.1661
Polarizability
26.971691
Polar Surface Area
67.59
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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