Molecule

ID:117830

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-3-18-13(17)11-5-4-8-16(9-11)12-7-6-10(2)14-15-12/h6-7,11H,3-5,8-9H2,1-2H3
InChIKey
GRLBDYGTNKTTAQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCCN(C1)c1ccc(nn1)C
Isomeric Smiles
N1(c2nnc(cc2)C)CC(C(=O)OCC)CCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.318433
LogD (pH = 7.4)
1.3410983
Log P
1.3413951
Molar Refractivity
70.8436
Polarizability
26.233034
Polar Surface Area
55.32
Rotatable Bonds
4
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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