Molecule

ID:61052

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-3-18-12(17)11-9-14-13(15-10(11)2)16-7-5-4-6-8-16/h9H,3-8H2,1-2H3
InChIKey
JWLGHFDFQXJOGI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C)N1CCCCC1
Isomeric Smiles
c1(nc(c(C(=O)OCC)cn1)C)N1CCCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1781752
LogD (pH = 7.4)
2.1785815
Log P
2.1785865
Molar Refractivity
70.6043
Polarizability
26.205547
Polar Surface Area
55.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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