Molecule

ID:14614

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-18-12-5-4-10(14)8-11(12)15-13(17)9-16-6-2-3-7-16/h4-5,8H,2-3,6-7,9,14H2,1H3,(H,15,17)
InChIKey
YGLQQANJEBEQSF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)CN1CCCC1)N
Isomeric Smiles
c1(c(ccc(c1)N)OC)NC(=O)CN1CCCC1
Calculated Properties
JChem
Acid pKa
11.949811
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1572417
LogD (pH = 7.4)
0.3325085
Log P
0.5216549
Molar Refractivity
73.0546
Polarizability
27.032467
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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