Molecule

ID:13052

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c14-11-1-3-12(4-2-11)15-13(17)5-6-16-7-9-18-10-8-16/h1-4H,5-10,14H2,(H,15,17)
InChIKey
PVFYJAYURTWSDF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)N)CCN1CCOCC1
Isomeric Smiles
c1c(ccc(c1)NC(=O)CCN1CCOCC1)N
Calculated Properties
JChem
Acid pKa
15.829011
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3969254
LogD (pH = 7.4)
0.08821544
Log P
0.292041
Molar Refractivity
72.8243
Polarizability
27.047571
Polar Surface Area
67.59
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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