Molecule

ID:44378

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c1-2-18-12(17)9-3-5-15(6-4-9)10-7-11(16)14-13-8-10/h7-9H,2-6H2,1H3,(H,14,16)
InChIKey
LKAKDRBQUGHAAE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1cn[nH]c(=O)c1
Isomeric Smiles
c1c(N2CCC(C(=O)OCC)CC2)cn[nH]c1=O
Calculated Properties
JChem
Acid pKa
10.379432
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.052227065
LogD (pH = 7.4)
-0.046025056
Log P
-0.045537
Molar Refractivity
67.5547
Polarizability
25.03527
Polar Surface Area
71.0
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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