Molecule

ID:18269

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-15-11-5-4-10(9-14-6-7-18-3)8-12(11)16(2)13(15)17/h4-5,8,14H,6-7,9H2,1-3H3
InChIKey
YUODCSKJCSYQGN-UHFFFAOYSA-N
Canonic Smiles
COCCNCc1ccc2c(c1)n(C)c(=O)n2C
Isomeric Smiles
c1(=O)n(c2c(n1C)ccc(c2)CNCCOC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2475743
LogD (pH = 7.4)
-0.7169138
Log P
0.74678147
Molar Refractivity
70.5181
Polarizability
27.023777
Polar Surface Area
44.81
Rotatable Bonds
5
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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