Molecule

ID:60797

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-3-18-11(16)5-4-9-8(2)14-10-6-7-13-15(10)12(9)17/h6-7,14H,3-5H2,1-2H3
InChIKey
BMXIDIXZMBRERJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1c(C)[nH]c2n(c1=O)ncc2
Isomeric Smiles
n12c(=O)c(c([nH]c1ccn2)C)CCC(=O)OCC
Calculated Properties
JChem
Acid pKa
10.736952
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.77478313
LogD (pH = 7.4)
0.7745974
Log P
0.7747873
Molar Refractivity
67.3882
Polarizability
24.753677
Polar Surface Area
73.22
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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